YRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.42Å | |
| C07 | O06 | sing | 1.44Å | 1.32Å | |
| C07 | C02 | sing | 1.55Å | 1.58Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| O06 | C05 | sing | 1.44Å | 1.58Å | |
| C02 | C03 | sing | 1.55Å | 1.51Å | |
| C05 | C03 | sing | 1.55Å | 1.39Å | |
| C05 | N14 | sing | 1.46Å | 1.46Å | |
| O09 | C08 | sing | 1.43Å | 1.40Å | |
| O09 | P10 | sing | 1.61Å | 1.65Å | |
| C03 | O04 | sing | 1.43Å | 1.37Å | |
| N14 | C19 | doub | 1.32Å | 1.29Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| O12 | P10 | doub | 1.48Å | 1.51Å | |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| P10 | O11 | sing | 1.61Å | 1.53Å | |
| P10 | O13 | sing | 1.61Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C25 | sing | 1.39Å | 1.36Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| O32 | N31 | sing | 1.22Å | 1.39Å | |
| C25 | N24 | sing | 1.40Å | 1.45Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| N24 | C22 | sing | 1.35Å | 1.49Å | |
| C18 | C20 | sing | 1.51Å | 1.57Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | N31 | sing | 1.48Å | 1.42Å | |
| C28 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| N31 | O33 | doub | 1.22Å | 1.17Å | |
| C16 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.46Å | |
| C22 | O23 | doub | 1.22Å | 1.17Å | |
| N21 | C20 | sing | 1.46Å | 1.43Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| O13 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C07 | 109.5° | 110.7° |
| O01 | C02 | C03 | 112.6° | 110.5° |
| O01 | C02 | H021 | 112.6° | 110.4° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| O06 | C07 | C02 | 107.9° | 104.8° |
| O06 | C07 | C08 | 111.1° | 110.4° |
| C07 | O06 | C05 | 108.1° | 105.3° |
| O06 | C07 | H071 | 113.7° | 110.4° |
| C02 | C07 | C08 | 104.1° | 110.4° |
| C07 | C02 | C03 | 100.1° | 104.0° |
| C07 | C02 | H021 | 110.2° | 110.5° |
| C02 | C07 | H071 | 109.5° | 110.3° |
| C07 | C08 | O09 | 106.2° | 109.5° |
| C08 | C07 | H071 | 110.0° | 110.4° |
| C07 | C08 | H082 | 110.3° | 109.5° |
| C07 | C08 | H081 | 110.3° | 109.5° |
| O06 | C05 | C03 | 104.7° | 104.8° |
| O06 | C05 | N14 | 107.4° | 110.4° |
| O06 | C05 | H051 | 109.1° | 110.4° |
| C02 | C03 | C05 | 105.1° | 104.1° |
| C02 | C03 | O04 | 111.4° | 110.5° |
| C03 | C02 | H021 | 111.2° | 110.5° |
| C02 | C03 | H031 | 108.1° | 110.5° |
| C03 | C05 | N14 | 112.6° | 110.4° |
| C05 | C03 | O04 | 112.1° | 110.5° |
| C05 | C03 | H031 | 109.8° | 110.6° |
| C03 | C05 | H051 | 111.9° | 110.4° |
| C05 | N14 | C19 | 120.7° | 119.1° |
| C05 | N14 | C15 | 117.8° | 119.2° |
| N14 | C05 | H051 | 110.7° | 110.4° |
| C08 | O09 | P10 | 114.6° | 123.0° |
| O09 | C08 | H082 | 110.3° | 109.4° |
| O09 | C08 | H081 | 110.3° | 109.5° |
| O09 | P10 | O12 | 107.3° | 109.5° |
| O09 | P10 | O11 | 108.6° | 109.5° |
| O09 | P10 | O13 | 107.1° | 109.5° |
| O04 | C03 | H031 | 110.1° | 110.5° |
| C03 | O04 | H041 | 109.5° | 114.0° |
| C19 | N14 | C15 | 121.4° | 121.7° |
| N14 | C19 | C18 | 119.8° | 120.8° |
| N14 | C19 | H191 | 120.1° | 119.6° |
| N14 | C15 | C16 | 120.8° | 120.7° |
| N14 | C15 | H151 | 119.6° | 119.6° |
| O12 | P10 | O11 | 110.8° | 109.5° |
| O12 | P10 | O13 | 113.5° | 109.4° |
| C19 | C18 | C20 | 122.5° | 120.4° |
| C19 | C18 | C17 | 120.8° | 119.1° |
| C18 | C19 | H191 | 120.1° | 119.6° |
| O11 | P10 | O13 | 109.3° | 109.5° |
| P10 | O11 | H1 | 109.5° | 114.0° |
| P10 | O13 | H2 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.3° | 119.2° |
| C16 | C15 | H151 | 119.6° | 119.7° |
| C15 | C16 | H161 | 119.9° | 120.4° |
| C29 | C30 | C25 | 119.3° | 120.0° |
| C30 | C29 | C28 | 120.0° | 120.0° |
| C30 | C29 | H291 | 120.0° | 120.0° |
| C29 | C30 | H301 | 120.3° | 120.0° |
| C30 | C25 | N24 | 120.3° | 120.0° |
| C30 | C25 | C26 | 120.9° | 119.9° |
| C25 | C30 | H301 | 120.3° | 120.1° |
| C29 | C28 | N31 | 119.0° | 120.0° |
| C29 | C28 | C27 | 120.6° | 120.2° |
| C28 | C29 | H291 | 120.0° | 119.9° |
| O32 | N31 | C28 | 118.5° | 120.0° |
| O32 | N31 | O33 | 121.2° | 120.0° |
| N24 | C25 | C26 | 118.3° | 120.1° |
| C25 | N24 | C22 | 123.8° | 120.0° |
| C25 | N24 | H241 | 118.1° | 120.0° |
| C25 | C26 | C27 | 119.5° | 119.9° |
| C25 | C26 | H261 | 120.3° | 120.1° |
| N24 | C22 | N21 | 113.5° | 120.0° |
| N24 | C22 | O23 | 124.5° | 120.0° |
| C22 | N24 | H241 | 118.1° | 120.0° |
| C20 | C18 | C17 | 116.6° | 120.4° |
| C18 | C20 | N21 | 114.8° | 109.5° |
| C18 | C20 | H202 | 108.1° | 109.5° |
| C18 | C20 | H201 | 108.1° | 109.5° |
| C18 | C17 | C16 | 116.8° | 118.4° |
| C18 | C17 | H171 | 121.6° | 120.8° |
| N31 | C28 | C27 | 120.4° | 119.9° |
| C28 | N31 | O33 | 120.3° | 120.1° |
| C28 | C27 | C26 | 119.5° | 120.0° |
| C28 | C27 | H271 | 120.3° | 120.0° |
| C16 | C17 | H171 | 121.6° | 120.8° |
| C17 | C16 | H161 | 119.8° | 120.4° |
| N21 | C22 | O23 | 121.9° | 120.0° |
| C22 | N21 | C20 | 115.5° | 120.0° |
| C22 | N21 | H211 | 122.3° | 120.0° |
| N21 | C20 | H202 | 108.1° | 109.5° |
| N21 | C20 | H201 | 108.1° | 109.5° |
| C20 | N21 | H211 | 122.2° | 120.1° |
| C27 | C26 | H261 | 120.2° | 120.0° |
| C26 | C27 | H271 | 120.2° | 120.0° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C07 | O06 | 91.3° | 142.7° |
| O01 | C02 | C07 | C03 | 118.5° | 118.7° |
| O01 | C02 | C07 | H021 | 124.4° | 122.7° |
| O01 | C02 | C07 | C08 | 150.6° | 98.5° |
| O01 | C02 | C03 | H021 | 127.4° | 122.5° |
| O01 | C02 | C03 | C05 | 78.9° | 118.8° |
| O01 | C02 | C03 | O04 | 42.7° | 0.2° |
| O01 | C02 | C03 | H031 | 163.8° | 122.4° |
| O01 | C02 | C07 | H071 | 33.0° | 23.8° |
| O06 | C07 | C02 | C08 | 118.2° | 118.8° |
| O06 | C07 | C02 | H071 | 124.2° | 118.9° |
| O06 | C07 | C08 | H071 | 126.8° | 122.3° |
| O06 | C07 | C02 | C03 | 27.2° | 23.9° |
| C07 | O06 | C05 | C03 | 16.2° | 40.5° |
| C07 | O06 | C05 | N14 | 136.2° | 159.3° |
| O06 | C07 | C08 | O09 | 65.7° | 66.5° |
| O06 | C07 | C02 | H021 | 144.4° | 94.6° |
| C07 | O06 | C05 | H051 | 103.7° | 78.4° |
| O06 | C07 | C08 | H082 | 174.8° | 173.6° |
| O06 | C07 | C08 | H081 | 53.8° | 53.6° |
| C02 | C07 | C08 | H071 | 117.3° | 122.2° |
| C02 | C07 | O06 | C05 | 7.9° | 40.5° |
| C07 | C02 | C03 | H021 | 116.4° | 118.6° |
| C07 | C02 | C03 | C05 | 37.3° | 0.1° |
| C02 | C07 | C08 | O09 | 178.3° | 178.1° |
| C07 | C02 | C03 | O04 | 158.9° | 118.7° |
| C07 | C02 | C03 | H031 | 80.0° | 118.7° |
| C02 | C07 | C08 | H082 | 58.9° | 58.1° |
| C02 | C07 | C08 | H081 | 62.1° | 61.8° |
| C07 | C02 | O01 | H011 | 180.0° | 176.2° |
| C08 | C07 | O06 | C05 | 105.6° | 159.3° |
| C08 | C07 | C02 | C03 | 91.0° | 142.8° |
| C07 | C08 | O09 | H082 | 119.5° | 120.0° |
| C07 | C08 | O09 | H081 | 119.5° | 120.0° |
| C07 | C08 | O09 | P10 | 159.1° | 180.0° |
| C08 | C07 | C02 | H021 | 26.2° | 24.2° |
| C07 | C08 | H082 | H081 | 121.5° | 120.0° |
| O06 | C05 | C03 | C02 | 33.6° | 24.0° |
| O06 | C05 | C03 | N14 | 116.4° | 118.8° |
| O06 | C05 | C03 | H051 | 118.1° | 118.9° |
| O06 | C05 | N14 | H051 | 119.1° | 122.4° |
| O06 | C05 | C03 | O04 | 154.8° | 142.6° |
| O06 | C05 | N14 | C19 | 11.7° | 144.7° |
| O06 | C05 | N14 | C15 | 172.4° | 35.4° |
| O06 | C05 | C03 | H031 | 82.5° | 94.7° |
| C05 | O06 | C07 | H071 | 129.6° | 78.3° |
| C02 | C03 | C05 | O04 | 121.2° | 118.6° |
| C02 | C03 | C05 | H031 | 116.1° | 118.7° |
| C02 | C03 | C05 | N14 | 150.0° | 142.8° |
| C02 | C03 | O04 | H031 | 120.0° | 122.6° |
| C02 | C03 | C05 | H051 | 84.5° | 94.9° |
| C03 | C02 | C07 | H071 | 151.4° | 94.9° |
| C03 | C02 | O01 | H011 | 69.6° | 61.4° |
| C02 | C03 | O04 | H041 | 180.0° | 61.5° |
| C03 | C05 | N14 | H051 | 126.2° | 122.3° |
| C05 | C03 | O04 | H031 | 122.6° | 122.8° |
| C03 | C05 | N14 | C19 | 103.1° | 100.0° |
| C03 | C05 | N14 | C15 | 72.9° | 80.0° |
| C05 | C03 | C02 | H021 | 153.7° | 118.7° |
| C05 | C03 | O04 | H041 | 62.6° | 176.1° |
| N14 | C05 | C03 | O04 | 88.8° | 98.6° |
| C05 | N14 | C19 | C15 | 175.8° | 180.0° |
| C05 | N14 | C19 | C18 | 176.8° | 179.5° |
| C05 | N14 | C15 | C16 | 177.5° | 180.0° |
| C05 | N14 | C15 | H151 | 2.4° | 0.3° |
| N14 | C05 | C03 | H031 | 33.9° | 24.1° |
| C05 | N14 | C19 | H191 | 3.2° | 0.2° |
| C08 | O09 | P10 | O12 | 172.4° | 55.0° |
| C08 | O09 | P10 | O11 | 67.8° | 175.0° |
| C08 | O09 | P10 | O13 | 50.1° | 65.0° |
| O09 | C08 | C07 | H071 | 61.1° | 55.9° |
| O09 | C08 | H082 | H081 | 121.5° | 120.0° |
| O09 | P10 | O12 | O11 | 118.4° | 120.0° |
| O09 | P10 | O12 | O13 | 118.2° | 120.0° |
| O09 | P10 | O11 | O13 | 116.6° | 120.0° |
| P10 | O09 | C08 | H082 | 81.4° | 60.0° |
| P10 | O09 | C08 | H081 | 39.6° | 60.0° |
| O09 | P10 | O11 | H1 | 117.6° | 180.0° |
| O09 | P10 | O13 | H2 | 118.3° | 60.0° |
| O04 | C03 | C02 | H021 | 84.7° | 122.7° |
| O04 | C03 | C05 | H051 | 36.7° | 23.7° |
| N14 | C19 | C18 | H191 | 180.0° | 179.7° |
| C19 | N14 | C15 | C16 | 1.6° | 0.0° |
| N14 | C19 | C18 | C20 | 177.3° | 179.8° |
| N14 | C19 | C18 | C17 | 0.2° | 0.8° |
| C19 | N14 | C15 | H151 | 178.3° | 179.7° |
| C19 | N14 | C05 | H051 | 130.8° | 22.3° |
| C15 | N14 | C19 | C18 | 1.0° | 0.5° |
| N14 | C15 | C16 | H151 | 180.0° | 179.7° |
| N14 | C15 | C16 | C17 | 1.0° | 0.3° |
| C15 | N14 | C05 | H051 | 53.3° | 157.7° |
| N14 | C15 | C16 | H161 | 179.0° | 179.8° |
| C15 | N14 | C19 | H191 | 179.0° | 179.8° |
| O12 | P10 | O11 | O13 | 125.8° | 119.9° |
| O12 | P10 | O11 | H1 | 0.0° | 59.9° |
| O12 | P10 | O13 | H2 | 0.0° | 180.0° |
| C19 | C18 | C20 | C17 | 177.2° | 179.4° |
| C19 | C18 | C17 | C16 | 0.7° | 0.5° |
| C19 | C18 | C20 | N21 | 22.0° | 89.5° |
| C19 | C18 | C17 | H171 | 179.3° | 179.5° |
| C19 | C18 | C20 | H202 | 142.8° | 30.5° |
| C19 | C18 | C20 | H201 | 98.9° | 150.5° |
| O11 | P10 | O13 | H2 | 124.2° | 60.0° |
| O13 | P10 | O11 | H1 | 125.8° | 60.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C29 | C30 | C25 | H301 | 180.0° | 179.8° |
| C30 | C29 | C28 | H291 | 180.0° | 180.0° |
| C29 | C30 | C25 | N24 | 177.3° | 180.0° |
| C29 | C30 | C25 | C26 | 5.6° | 0.0° |
| C30 | C29 | C28 | N31 | 178.4° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.5° |
| C25 | C30 | C29 | C28 | 3.2° | 0.2° |
| C30 | C25 | N24 | C26 | 171.8° | 180.0° |
| C30 | C25 | N24 | C22 | 150.3° | 145.0° |
| C30 | C25 | C26 | C27 | 5.0° | 0.0° |
| C30 | C25 | C26 | H261 | 175.0° | 179.8° |
| C25 | C30 | C29 | H291 | 176.8° | 179.8° |
| C30 | C25 | N24 | H241 | 29.7° | 35.1° |
| C29 | C28 | N31 | O32 | 18.8° | 0.4° |
| C29 | C28 | N31 | C27 | 178.5° | 179.6° |
| C29 | C28 | N31 | O33 | 164.6° | 179.4° |
| C29 | C28 | C27 | C26 | 0.5° | 0.4° |
| C29 | C28 | C27 | H271 | 179.5° | 179.4° |
| C28 | C29 | C30 | H301 | 176.8° | 180.0° |
| O32 | N31 | C28 | O33 | 176.6° | 179.9° |
| O32 | N31 | C28 | C27 | 159.8° | 180.0° |
| C25 | N24 | C22 | H241 | 180.0° | 179.9° |
| C25 | N24 | C22 | N21 | 176.7° | 175.4° |
| C25 | N24 | C22 | O23 | 5.8° | 4.5° |
| N24 | C25 | C26 | C27 | 176.8° | 180.0° |
| N24 | C25 | C26 | H261 | 3.2° | 0.3° |
| N24 | C25 | C30 | H301 | 2.7° | 0.3° |
| C26 | C25 | N24 | C22 | 37.9° | 35.0° |
| C25 | C26 | C27 | C28 | 1.9° | 0.2° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C25 | C26 | C27 | H271 | 178.1° | 179.7° |
| C26 | C25 | C30 | H301 | 174.3° | 179.8° |
| C26 | C25 | N24 | H241 | 142.1° | 144.9° |
| N24 | C22 | N21 | O23 | 177.6° | 179.9° |
| N24 | C22 | N21 | C20 | 180.0° | 179.9° |
| N24 | C22 | N21 | H211 | 0.0° | 0.0° |
| C20 | C18 | C17 | C16 | 178.0° | 179.9° |
| C18 | C20 | N21 | C22 | 155.7° | 180.0° |
| C18 | C20 | N21 | H202 | 120.8° | 120.0° |
| C18 | C20 | N21 | H201 | 120.8° | 120.0° |
| C20 | C18 | C17 | H171 | 2.0° | 0.1° |
| C18 | C20 | H202 | H201 | 117.6° | 120.0° |
| C20 | C18 | C19 | H191 | 2.7° | 0.1° |
| C18 | C20 | N21 | H211 | 24.3° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C17 | C18 | C20 | N21 | 160.9° | 90.0° |
| C17 | C18 | C20 | H202 | 40.1° | 150.0° |
| C17 | C18 | C20 | H201 | 78.3° | 30.0° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| C17 | C18 | C19 | H191 | 179.8° | 179.6° |
| N31 | C28 | C27 | C26 | 179.0° | 180.0° |
| N31 | C28 | C27 | H271 | 1.0° | 0.1° |
| N31 | C28 | C29 | H291 | 1.6° | 0.0° |
| C27 | C28 | N31 | O33 | 16.9° | 0.1° |
| C28 | C27 | C26 | H271 | 180.0° | 179.9° |
| C28 | C27 | C26 | H261 | 178.1° | 180.0° |
| C27 | C28 | C29 | H291 | 179.9° | 179.5° |
| C17 | C16 | C15 | H151 | 179.0° | 180.0° |
| C22 | N21 | C20 | H211 | 180.0° | 180.0° |
| C22 | N21 | C20 | H202 | 83.5° | 60.0° |
| C22 | N21 | C20 | H201 | 34.9° | 60.0° |
| N21 | C22 | N24 | H241 | 3.3° | 4.7° |
| O23 | C22 | N21 | C20 | 2.4° | 0.0° |
| O23 | C22 | N21 | H211 | 177.6° | 179.9° |
| O23 | C22 | N24 | H241 | 174.2° | 175.4° |
| N21 | C20 | H202 | H201 | 117.6° | 120.0° |
| H151 | C15 | C16 | H161 | 1.0° | 0.1° |
| H171 | C17 | C16 | H161 | 0.1° | 0.0° |
| H202 | C20 | N21 | H211 | 96.6° | 120.0° |
| H201 | C20 | N21 | H211 | 145.1° | 120.0° |
| H261 | C26 | C27 | H271 | 1.9° | 0.1° |
| H021 | C02 | C03 | H031 | 36.4° | 0.1° |
| H021 | C02 | C07 | H071 | 91.4° | 146.5° |
| H021 | C02 | O01 | H011 | 57.0° | 61.1° |
| H031 | C03 | C05 | H051 | 159.4° | 146.4° |
| H031 | C03 | O04 | H041 | 60.0° | 61.2° |
| H071 | C07 | C08 | H082 | 58.4° | 64.1° |
| H071 | C07 | C08 | H081 | 179.4° | 175.9° |
| H291 | C29 | C30 | H301 | 3.2° | 0.0° |
