YR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.32Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.51Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.52Å | Aromatic |
| C02 | F11 | sing | 1.35Å | 1.37Å | |
| C03 | C04 | doub | 1.40Å | 1.34Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.51Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.52Å | |
| C05 | C06 | doub | 1.39Å | 1.34Å | Aromatic |
| C06 | N10 | sing | 1.40Å | 1.44Å | |
| C07 | O08 | doub | 1.22Å | 1.26Å | |
| C07 | O09 | sing | 1.35Å | 1.26Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N10 | sing | 1.46Å | 1.47Å | |
| C13 | C14 | doub | 1.39Å | 1.48Å | Aromatic |
| C13 | C20 | sing | 1.39Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.38Å | 1.31Å | Aromatic |
| C15 | O24 | sing | 1.43Å | 1.41Å | |
| C16 | N17 | doub | 1.32Å | 1.48Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C20 | doub | 1.39Å | 1.50Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.30Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.41Å | |
| O23 | P22 | sing | 1.61Å | 1.51Å | |
| O24 | P22 | sing | 1.61Å | 1.66Å | |
| O25 | P22 | doub | 1.48Å | 1.43Å | |
| O26 | P22 | sing | 1.61Å | 1.46Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å | |
| O23 | H2 | sing | 0.97Å | 0.95Å | |
| O26 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.4° | 120.2° |
| C01 | C02 | C03 | 121.6° | 120.2° |
| C01 | C02 | F11 | 121.0° | 119.9° |
| C02 | C01 | H011 | 119.8° | 119.9° |
| C01 | C06 | C05 | 119.9° | 120.0° |
| C01 | C06 | N10 | 117.8° | 120.0° |
| C06 | C01 | H011 | 119.8° | 119.9° |
| C03 | C02 | F11 | 117.4° | 119.9° |
| C02 | C03 | C04 | 116.3° | 120.0° |
| C02 | C03 | H031 | 121.8° | 120.0° |
| C03 | C04 | C05 | 123.6° | 119.8° |
| C03 | C04 | C07 | 116.2° | 120.1° |
| C04 | C03 | H031 | 121.9° | 120.0° |
| C05 | C04 | C07 | 120.2° | 120.1° |
| C04 | C05 | C06 | 118.1° | 119.8° |
| C04 | C05 | H051 | 121.0° | 120.1° |
| C04 | C07 | O08 | 119.9° | 120.0° |
| C04 | C07 | O09 | 117.8° | 120.0° |
| C05 | C06 | N10 | 122.2° | 120.0° |
| C06 | C05 | H051 | 121.0° | 120.1° |
| C06 | N10 | C12 | 117.2° | 119.9° |
| C06 | N10 | H101 | 107.5° | 120.0° |
| O08 | C07 | O09 | 122.3° | 120.0° |
| C07 | O09 | H1 | 109.5° | 117.0° |
| C13 | C12 | N10 | 115.3° | 109.4° |
| C12 | C13 | C14 | 119.7° | 120.8° |
| C12 | C13 | C20 | 122.8° | 120.8° |
| C13 | C12 | H122 | 108.0° | 109.4° |
| C13 | C12 | H121 | 108.0° | 109.4° |
| N10 | C12 | H122 | 108.0° | 109.5° |
| N10 | C12 | H121 | 108.0° | 109.5° |
| C12 | N10 | H101 | 107.5° | 120.0° |
| C14 | C13 | C20 | 117.2° | 118.4° |
| C13 | C14 | C15 | 119.6° | 120.4° |
| C13 | C14 | C16 | 122.9° | 119.2° |
| C13 | C20 | C18 | 119.6° | 119.1° |
| C13 | C20 | O21 | 122.5° | 120.5° |
| C15 | C14 | C16 | 117.5° | 120.4° |
| C14 | C15 | O24 | 104.6° | 109.5° |
| C14 | C15 | H152 | 110.7° | 109.5° |
| C14 | C15 | H151 | 110.7° | 109.5° |
| C14 | C16 | N17 | 119.7° | 120.9° |
| C14 | C16 | H161 | 120.2° | 119.5° |
| C15 | O24 | P22 | 113.3° | 123.0° |
| O24 | C15 | H152 | 110.7° | 109.5° |
| O24 | C15 | H151 | 110.7° | 109.5° |
| C16 | N17 | C18 | 118.6° | 121.8° |
| N17 | C16 | H161 | 120.2° | 119.5° |
| C19 | C18 | C20 | 117.7° | 119.7° |
| C19 | C18 | N17 | 120.5° | 119.7° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C20 | C18 | N17 | 121.8° | 120.6° |
| C18 | C20 | O21 | 118.0° | 120.4° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| O23 | P22 | O24 | 109.2° | 109.4° |
| O23 | P22 | O25 | 109.0° | 109.4° |
| O23 | P22 | O26 | 110.8° | 109.5° |
| P22 | O23 | H2 | 109.5° | 114.0° |
| O24 | P22 | O25 | 110.0° | 109.5° |
| O24 | P22 | O26 | 106.7° | 109.5° |
| O25 | P22 | O26 | 111.2° | 109.5° |
| P22 | O26 | H3 | 109.5° | 114.0° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.4° | 109.4° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C01 | C02 | C03 | F11 | 179.4° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | C06 | C05 | 2.7° | 0.1° |
| C02 | C01 | C06 | N10 | 180.0° | 180.0° |
| C01 | C02 | C03 | H031 | 179.9° | 179.9° |
| C06 | C01 | C02 | C03 | 1.1° | 0.0° |
| C06 | C01 | C02 | F11 | 178.3° | 180.0° |
| C01 | C06 | C05 | C04 | 3.0° | 0.1° |
| C01 | C06 | C05 | N10 | 177.2° | 179.9° |
| C01 | C06 | N10 | C12 | 154.3° | 0.0° |
| C01 | C06 | C05 | H051 | 177.0° | 180.0° |
| C01 | C06 | N10 | H101 | 84.6° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | C07 | 178.8° | 179.9° |
| C03 | C02 | C01 | H011 | 178.9° | 179.8° |
| F11 | C02 | C03 | C04 | 179.2° | 180.0° |
| F11 | C02 | C01 | H011 | 1.7° | 0.3° |
| F11 | C02 | C03 | H031 | 0.8° | 0.0° |
| C03 | C04 | C05 | C07 | 179.4° | 179.9° |
| C03 | C04 | C05 | C06 | 2.2° | 0.0° |
| C03 | C04 | C07 | O08 | 27.9° | 180.0° |
| C03 | C04 | C07 | O09 | 149.2° | 0.1° |
| C03 | C04 | C05 | H051 | 177.8° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | N10 | 179.7° | 180.0° |
| C05 | C04 | C07 | O08 | 152.7° | 0.1° |
| C05 | C04 | C07 | O09 | 30.2° | 180.0° |
| C05 | C04 | C03 | H031 | 179.4° | 179.9° |
| C07 | C04 | C05 | C06 | 177.2° | 179.9° |
| C04 | C07 | O08 | O09 | 177.0° | 179.9° |
| C07 | C04 | C03 | H031 | 1.2° | 0.0° |
| C07 | C04 | C05 | H051 | 2.8° | 0.0° |
| C04 | C07 | O09 | H1 | 177.0° | 180.0° |
| C05 | C06 | N10 | C12 | 28.4° | 179.9° |
| C05 | C06 | C01 | H011 | 177.3° | 179.7° |
| C05 | C06 | N10 | H101 | 92.7° | 0.0° |
| C06 | N10 | C12 | C13 | 160.6° | 180.0° |
| C06 | N10 | C12 | H101 | 121.1° | 180.0° |
| N10 | C06 | C01 | H011 | 0.0° | 0.2° |
| N10 | C06 | C05 | H051 | 0.3° | 0.1° |
| C06 | N10 | C12 | H122 | 78.5° | 60.1° |
| C06 | N10 | C12 | H121 | 39.8° | 60.1° |
| O08 | C07 | O09 | H1 | 0.0° | 0.1° |
| C13 | C12 | N10 | H122 | 120.9° | 120.0° |
| C13 | C12 | N10 | H121 | 120.8° | 119.9° |
| C12 | C13 | C14 | C20 | 174.8° | 179.7° |
| C12 | C13 | C14 | C15 | 2.3° | 0.3° |
| C12 | C13 | C14 | C16 | 179.8° | 179.7° |
| C12 | C13 | C20 | C18 | 179.0° | 179.7° |
| C12 | C13 | C20 | O21 | 0.4° | 0.3° |
| C13 | C12 | H122 | H121 | 117.3° | 120.0° |
| C13 | C12 | N10 | H101 | 78.3° | 0.0° |
| N10 | C12 | C13 | C14 | 170.8° | 90.0° |
| N10 | C12 | C13 | C20 | 14.8° | 90.3° |
| N10 | C12 | H122 | H121 | 117.3° | 120.1° |
| C13 | C14 | C15 | C16 | 178.0° | 179.9° |
| C13 | C14 | C15 | O24 | 74.8° | 180.0° |
| C13 | C14 | C16 | N17 | 3.7° | 0.0° |
| C14 | C13 | C20 | C18 | 4.4° | 0.1° |
| C14 | C13 | C20 | O21 | 175.0° | 180.0° |
| C14 | C13 | C12 | H122 | 49.9° | 150.0° |
| C14 | C13 | C12 | H121 | 68.4° | 30.0° |
| C13 | C14 | C15 | H152 | 166.0° | 60.0° |
| C13 | C14 | C15 | H151 | 44.4° | 60.0° |
| C13 | C14 | C16 | H161 | 176.3° | 180.0° |
| C20 | C13 | C14 | C15 | 177.1° | 179.9° |
| C20 | C13 | C14 | C16 | 5.0° | 0.0° |
| C13 | C20 | C18 | C19 | 179.9° | 180.0° |
| C13 | C20 | C18 | O21 | 179.5° | 179.9° |
| C13 | C20 | C18 | N17 | 3.2° | 0.1° |
| C20 | C13 | C12 | H122 | 135.6° | 29.7° |
| C20 | C13 | C12 | H121 | 106.1° | 149.7° |
| C13 | C20 | O21 | H211 | 180.0° | 90.0° |
| C14 | C15 | O24 | H152 | 119.2° | 120.0° |
| C14 | C15 | O24 | H151 | 119.2° | 120.0° |
| C15 | C14 | C16 | N17 | 178.3° | 180.0° |
| C14 | C15 | O24 | P22 | 161.7° | 180.0° |
| C14 | C15 | H152 | H151 | 122.3° | 120.0° |
| C15 | C14 | C16 | H161 | 1.6° | 0.1° |
| C16 | C14 | C15 | O24 | 103.3° | 0.1° |
| C14 | C16 | N17 | H161 | 180.0° | 180.0° |
| C14 | C16 | N17 | C18 | 2.1° | 0.0° |
| C16 | C14 | C15 | H152 | 16.0° | 120.1° |
| C16 | C14 | C15 | H151 | 137.5° | 120.0° |
| C15 | O24 | P22 | O23 | 40.5° | 175.0° |
| C15 | O24 | P22 | O25 | 79.1° | 55.0° |
| C15 | O24 | P22 | O26 | 160.2° | 65.0° |
| O24 | C15 | H152 | H151 | 122.2° | 120.0° |
| C16 | N17 | C18 | C19 | 178.6° | 180.0° |
| C16 | N17 | C18 | C20 | 1.7° | 0.1° |
| C19 | C18 | C20 | N17 | 177.0° | 180.0° |
| C19 | C18 | C20 | O21 | 0.6° | 0.0° |
| C18 | C19 | H192 | H191 | 120.0° | 120.1° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C20 | C18 | C19 | H192 | 177.0° | 90.0° |
| C20 | C18 | C19 | H191 | 63.0° | 149.9° |
| C20 | C18 | C19 | H193 | 57.0° | 30.0° |
| C18 | C20 | O21 | H211 | 0.6° | 90.0° |
| N17 | C18 | C20 | O21 | 176.3° | 180.0° |
| C18 | N17 | C16 | H161 | 177.9° | 180.0° |
| N17 | C18 | C19 | H192 | 0.0° | 90.0° |
| N17 | C18 | C19 | H191 | 120.0° | 30.0° |
| N17 | C18 | C19 | H193 | 120.0° | 150.0° |
| O23 | P22 | O24 | O25 | 119.5° | 120.0° |
| O23 | P22 | O24 | O26 | 119.8° | 120.0° |
| O23 | P22 | O25 | O26 | 122.4° | 120.0° |
| O23 | P22 | O26 | H3 | 121.4° | 60.1° |
| O24 | P22 | O25 | O26 | 117.9° | 120.1° |
| P22 | O24 | C15 | H152 | 79.1° | 60.0° |
| P22 | O24 | C15 | H151 | 42.4° | 60.0° |
| O24 | P22 | O23 | H2 | 120.2° | 180.0° |
| O24 | P22 | O26 | H3 | 119.9° | 59.9° |
| O25 | P22 | O23 | H2 | 0.0° | 60.0° |
| O25 | P22 | O26 | H3 | 0.0° | 180.0° |
| O26 | P22 | O23 | H2 | 122.6° | 60.0° |
| H122 | C12 | N10 | H101 | 42.6° | 120.0° |
| H121 | C12 | N10 | H101 | 160.9° | 119.9° |
| H192 | C19 | H191 | H193 | 120.0° | 119.9° |






