YAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O19 | sing | 1.43Å | 1.49Å | |
| C18 | C16 | sing | 1.51Å | 1.45Å | |
| O19 | C12 | sing | 1.36Å | 1.36Å | |
| O17 | C16 | doub | 1.21Å | 1.24Å | |
| C16 | N15 | sing | 1.35Å | 1.38Å | |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.50Å | |
| N15 | C13 | sing | 1.40Å | 1.45Å | |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| N02 | C21 | sing | 1.48Å | 1.50Å | |
| N02 | C03 | sing | 1.49Å | 1.46Å | |
| C14 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | O23 | sing | 1.43Å | 1.42Å | |
| C21 | C20 | sing | 1.54Å | 1.47Å | |
| C09 | C08 | sing | 1.51Å | 1.56Å | |
| C03 | C04 | sing | 1.55Å | 1.60Å | |
| N05 | C06 | sing | 1.35Å | 1.35Å | |
| N05 | C04 | sing | 1.47Å | 1.47Å | |
| C08 | C06 | sing | 1.51Å | 1.54Å | |
| C06 | O07 | doub | 1.21Å | 1.24Å | |
| C04 | C20 | sing | 1.55Å | 1.56Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | C16 | 115.5° | 109.6° |
| C18 | O19 | C12 | 120.3° | 116.7° |
| O19 | C18 | H182 | 107.9° | 109.4° |
| O19 | C18 | H181 | 107.9° | 109.4° |
| C18 | C16 | O17 | 120.1° | 120.2° |
| C18 | C16 | N15 | 118.3° | 119.7° |
| C16 | C18 | H182 | 107.9° | 109.4° |
| C16 | C18 | H181 | 107.9° | 109.5° |
| O19 | C12 | C11 | 121.9° | 120.7° |
| O19 | C12 | C13 | 120.7° | 119.5° |
| O17 | C16 | N15 | 121.3° | 120.1° |
| C16 | N15 | C13 | 123.0° | 119.1° |
| C16 | N15 | H151 | 118.5° | 120.5° |
| C11 | C12 | C13 | 117.3° | 119.8° |
| C12 | C11 | C10 | 122.1° | 119.9° |
| C12 | C11 | H111 | 118.9° | 120.0° |
| C12 | C13 | N15 | 117.7° | 119.2° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C11 | C10 | C09 | 121.7° | 120.2° |
| C11 | C10 | H101 | 119.2° | 119.9° |
| C10 | C11 | H111 | 118.9° | 120.1° |
| C01 | N02 | C21 | 106.3° | 111.0° |
| C01 | N02 | C03 | 107.6° | 111.0° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N15 | C13 | C14 | 122.9° | 120.7° |
| C13 | N15 | H151 | 118.5° | 120.4° |
| C13 | C14 | C09 | 123.6° | 119.8° |
| C13 | C14 | H141 | 118.2° | 120.1° |
| C10 | C09 | C14 | 115.9° | 120.2° |
| C10 | C09 | C08 | 122.4° | 119.9° |
| C09 | C10 | H101 | 119.2° | 119.9° |
| C21 | N02 | C03 | 101.9° | 105.8° |
| N02 | C21 | C22 | 112.0° | 110.1° |
| N02 | C21 | C20 | 101.8° | 107.1° |
| N02 | C21 | H211 | 108.9° | 109.9° |
| N02 | C03 | C04 | 105.2° | 103.2° |
| N02 | C03 | H031 | 110.5° | 110.7° |
| N02 | C03 | H032 | 110.5° | 110.7° |
| C14 | C09 | C08 | 121.6° | 119.9° |
| C09 | C14 | H141 | 118.2° | 120.1° |
| C21 | C22 | O23 | 110.6° | 109.4° |
| C22 | C21 | C20 | 115.9° | 109.9° |
| C22 | C21 | H211 | 108.6° | 109.9° |
| C21 | C22 | H222 | 109.2° | 109.5° |
| C21 | C22 | H221 | 109.2° | 109.5° |
| O23 | C22 | H222 | 109.2° | 109.5° |
| O23 | C22 | H221 | 109.2° | 109.5° |
| C22 | O23 | H231 | 109.5° | 114.0° |
| C21 | C20 | C04 | 106.6° | 105.2° |
| C21 | C20 | H201 | 110.2° | 110.3° |
| C21 | C20 | H202 | 110.2° | 110.3° |
| C20 | C21 | H211 | 109.3° | 109.9° |
| C09 | C08 | C06 | 120.2° | 109.5° |
| C09 | C08 | H081 | 106.7° | 109.5° |
| C09 | C08 | H082 | 106.7° | 109.4° |
| C03 | C04 | N05 | 120.5° | 110.7° |
| C03 | C04 | C20 | 100.3° | 102.9° |
| C04 | C03 | H031 | 110.5° | 110.7° |
| C04 | C03 | H032 | 110.5° | 110.7° |
| C03 | C04 | H041 | 107.2° | 110.7° |
| C06 | N05 | C04 | 128.3° | 120.0° |
| N05 | C06 | C08 | 126.9° | 120.0° |
| N05 | C06 | O07 | 116.1° | 120.0° |
| C06 | N05 | H051 | 115.9° | 120.1° |
| N05 | C04 | C20 | 111.7° | 110.8° |
| N05 | C04 | H041 | 108.7° | 110.8° |
| C04 | N05 | H051 | 115.9° | 120.0° |
| C08 | C06 | O07 | 117.0° | 120.0° |
| C06 | C08 | H081 | 106.7° | 109.4° |
| C06 | C08 | H082 | 106.7° | 109.5° |
| C04 | C20 | H201 | 110.2° | 110.3° |
| C04 | C20 | H202 | 110.2° | 110.2° |
| C20 | C04 | H041 | 107.6° | 110.6° |
| H201 | C20 | H202 | 109.5° | 110.3° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 110.6° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | C16 | H182 | 120.9° | 120.0° |
| O19 | C18 | C16 | H181 | 120.9° | 120.0° |
| O19 | C18 | C16 | O17 | 166.9° | 148.9° |
| O19 | C18 | C16 | N15 | 19.9° | 31.5° |
| C18 | O19 | C12 | C11 | 165.2° | 147.2° |
| C18 | O19 | C12 | C13 | 15.4° | 32.8° |
| O19 | C18 | H182 | H181 | 117.2° | 119.9° |
| C16 | C18 | O19 | C12 | 25.4° | 46.4° |
| C18 | C16 | O17 | N15 | 173.0° | 179.6° |
| C18 | C16 | N15 | C13 | 5.6° | 2.2° |
| C16 | C18 | H182 | H181 | 117.3° | 120.0° |
| C18 | C16 | N15 | H151 | 174.4° | 178.3° |
| O19 | C12 | C11 | C13 | 179.5° | 180.0° |
| O19 | C12 | C11 | C10 | 179.3° | 179.9° |
| O19 | C12 | C13 | N15 | 0.1° | 0.2° |
| O19 | C12 | C13 | C14 | 179.0° | 179.7° |
| O19 | C12 | C11 | H111 | 0.6° | 0.1° |
| C12 | O19 | C18 | H182 | 146.3° | 73.6° |
| C12 | O19 | C18 | H181 | 95.5° | 166.4° |
| O17 | C16 | N15 | C13 | 178.7° | 178.2° |
| O17 | C16 | C18 | H182 | 46.0° | 91.2° |
| O17 | C16 | C18 | H181 | 72.2° | 28.8° |
| O17 | C16 | N15 | H151 | 1.3° | 1.3° |
| C16 | N15 | C13 | C12 | 5.2° | 15.0° |
| C16 | N15 | C13 | H151 | 180.0° | 179.5° |
| C16 | N15 | C13 | C14 | 175.9° | 164.5° |
| N15 | C16 | C18 | H182 | 140.8° | 88.4° |
| N15 | C16 | C18 | H181 | 101.0° | 151.6° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | N15 | 179.4° | 179.8° |
| C11 | C12 | C13 | C14 | 0.4° | 0.3° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C12 | C11 | C10 | H101 | 179.9° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | N15 | C14 | 178.9° | 179.5° |
| C12 | C13 | C14 | C09 | 0.6° | 0.5° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.4° | 179.9° |
| C12 | C13 | N15 | H151 | 174.8° | 164.5° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C14 | 0.0° | 0.2° |
| C11 | C10 | C09 | C08 | 180.0° | 179.7° |
| C01 | N02 | C21 | C03 | 112.5° | 120.5° |
| C01 | N02 | C21 | C22 | 73.1° | 94.7° |
| C01 | N02 | C21 | C20 | 162.4° | 145.9° |
| C01 | N02 | C03 | C04 | 152.0° | 159.7° |
| C01 | N02 | C21 | H211 | 47.1° | 26.5° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 32.7° | 81.8° |
| C01 | N02 | C03 | H032 | 88.6° | 41.2° |
| N15 | C13 | C14 | C09 | 179.4° | 180.0° |
| N15 | C13 | C14 | H141 | 0.6° | 0.4° |
| C13 | C14 | C09 | C10 | 0.3° | 0.4° |
| C13 | C14 | C09 | H141 | 180.0° | 179.6° |
| C13 | C14 | C09 | C08 | 179.7° | 179.5° |
| C14 | C13 | N15 | H151 | 4.1° | 16.0° |
| C10 | C09 | C14 | C08 | 180.0° | 180.0° |
| C10 | C09 | C08 | C06 | 113.3° | 90.0° |
| C10 | C09 | C08 | H081 | 8.2° | 30.0° |
| C10 | C09 | C08 | H082 | 125.1° | 150.0° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C10 | C09 | C14 | H141 | 179.7° | 180.0° |
| N02 | C21 | C22 | C20 | 116.2° | 117.7° |
| N02 | C21 | C22 | H211 | 120.3° | 121.2° |
| N02 | C21 | C22 | O23 | 64.5° | 67.3° |
| N02 | C21 | C20 | H211 | 115.1° | 119.4° |
| C21 | N02 | C03 | C04 | 40.5° | 39.1° |
| N02 | C21 | C20 | C04 | 39.4° | 1.3° |
| N02 | C21 | C20 | H201 | 80.1° | 117.7° |
| N02 | C21 | C20 | H202 | 159.0° | 120.2° |
| N02 | C21 | C22 | H222 | 55.6° | 172.7° |
| N02 | C21 | C22 | H221 | 175.3° | 52.6° |
| C21 | N02 | C01 | H013 | 180.0° | 60.0° |
| C21 | N02 | C01 | H011 | 60.0° | 180.0° |
| C21 | N02 | C01 | H012 | 60.0° | 60.0° |
| C21 | N02 | C03 | H031 | 78.8° | 157.7° |
| C21 | N02 | C03 | H032 | 159.8° | 79.4° |
| C03 | N02 | C21 | C22 | 174.4° | 144.7° |
| C03 | N02 | C21 | C20 | 49.9° | 25.3° |
| N02 | C03 | C04 | H031 | 119.3° | 118.5° |
| N02 | C03 | C04 | H032 | 119.3° | 118.5° |
| N02 | C03 | C04 | N05 | 139.2° | 155.8° |
| N02 | C03 | C04 | C20 | 16.3° | 37.3° |
| C03 | N02 | C21 | H211 | 65.5° | 94.1° |
| C03 | N02 | C01 | H013 | 71.4° | 177.4° |
| C03 | N02 | C01 | H011 | 48.5° | 62.6° |
| C03 | N02 | C01 | H012 | 168.6° | 57.4° |
| N02 | C03 | H031 | H032 | 121.9° | 123.0° |
| N02 | C03 | C04 | H041 | 96.0° | 81.0° |
| C14 | C09 | C08 | C06 | 66.7° | 90.0° |
| C14 | C09 | C10 | H101 | 180.0° | 179.9° |
| C14 | C09 | C08 | H081 | 171.8° | 150.1° |
| C14 | C09 | C08 | H082 | 54.9° | 30.0° |
| C21 | C22 | O23 | H222 | 120.1° | 120.0° |
| C21 | C22 | O23 | H221 | 120.1° | 120.0° |
| C22 | C21 | C20 | H211 | 123.1° | 121.1° |
| C22 | C21 | C20 | C04 | 161.3° | 120.9° |
| C22 | C21 | C20 | H201 | 41.7° | 1.9° |
| C22 | C21 | C20 | H202 | 79.1° | 120.3° |
| C21 | C22 | H222 | H221 | 119.5° | 120.0° |
| C21 | C22 | O23 | H231 | 180.0° | 180.0° |
| O23 | C22 | C21 | C20 | 51.7° | 175.0° |
| O23 | C22 | C21 | H211 | 175.2° | 53.9° |
| O23 | C22 | H222 | H221 | 119.5° | 120.0° |
| C21 | C20 | C04 | C03 | 14.5° | 21.9° |
| C21 | C20 | C04 | N05 | 114.4° | 140.3° |
| C21 | C20 | C04 | H201 | 119.5° | 119.0° |
| C21 | C20 | C04 | H202 | 119.5° | 118.9° |
| C21 | C20 | H201 | H202 | 121.3° | 122.1° |
| C20 | C21 | C22 | H222 | 171.9° | 55.0° |
| C20 | C21 | C22 | H221 | 68.5° | 65.0° |
| C21 | C20 | C04 | H041 | 126.3° | 96.4° |
| C09 | C08 | C06 | N05 | 118.8° | 180.0° |
| C09 | C08 | C06 | H081 | 121.5° | 120.0° |
| C09 | C08 | C06 | H082 | 121.5° | 120.0° |
| C09 | C08 | C06 | O07 | 62.3° | 0.0° |
| C08 | C09 | C10 | H101 | 0.0° | 0.0° |
| C09 | C08 | H081 | H082 | 115.1° | 120.0° |
| C08 | C09 | C14 | H141 | 0.3° | 0.1° |
| C03 | C04 | N05 | C06 | 67.9° | 86.4° |
| C03 | C04 | N05 | C20 | 117.2° | 113.6° |
| C03 | C04 | N05 | H041 | 124.2° | 123.2° |
| C03 | C04 | C20 | H041 | 111.9° | 118.3° |
| C03 | C04 | C20 | H201 | 105.1° | 140.9° |
| C03 | C04 | C20 | H202 | 134.0° | 97.1° |
| C04 | C03 | H031 | H032 | 122.0° | 123.1° |
| C03 | C04 | N05 | H051 | 112.1° | 93.5° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| N05 | C06 | C08 | O07 | 178.9° | 179.9° |
| C06 | N05 | C04 | C20 | 174.8° | 160.0° |
| C06 | N05 | C04 | H041 | 56.2° | 36.8° |
| N05 | C06 | C08 | H081 | 2.7° | 60.0° |
| N05 | C06 | C08 | H082 | 119.7° | 60.0° |
| C04 | N05 | C06 | C08 | 178.7° | 180.0° |
| C04 | N05 | C06 | O07 | 0.3° | 0.0° |
| N05 | C04 | C20 | H041 | 119.2° | 123.3° |
| N05 | C04 | C20 | H201 | 126.0° | 100.7° |
| N05 | C04 | C20 | H202 | 5.1° | 21.4° |
| N05 | C04 | C03 | H031 | 19.9° | 85.7° |
| N05 | C04 | C03 | H032 | 101.5° | 37.3° |
| C06 | C08 | H081 | H082 | 115.1° | 120.0° |
| C08 | C06 | N05 | H051 | 1.3° | 0.0° |
| O07 | C06 | C08 | H081 | 176.2° | 120.0° |
| O07 | C06 | C08 | H082 | 59.3° | 119.9° |
| O07 | C06 | N05 | H051 | 179.7° | 180.0° |
| C04 | C20 | H201 | H202 | 121.4° | 122.0° |
| C04 | C20 | C21 | H211 | 75.6° | 118.1° |
| C20 | C04 | C03 | H031 | 103.0° | 155.8° |
| C20 | C04 | C03 | H032 | 135.6° | 81.2° |
| C20 | C04 | N05 | H051 | 5.2° | 20.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.3° |
| H201 | C20 | C21 | H211 | 164.8° | 122.9° |
| H201 | C20 | C04 | H041 | 6.8° | 22.6° |
| H202 | C20 | C21 | H211 | 44.0° | 0.8° |
| H202 | C20 | C04 | H041 | 114.1° | 144.6° |
| H211 | C21 | C22 | H222 | 64.7° | 66.1° |
| H211 | C21 | C22 | H221 | 55.0° | 173.9° |
| H222 | C22 | O23 | H231 | 59.8° | 60.0° |
| H221 | C22 | O23 | H231 | 59.9° | 60.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 144.7° | 37.5° |
| H032 | C03 | C04 | H041 | 23.4° | 160.5° |
| H041 | C04 | N05 | H051 | 123.8° | 143.2° |
