DYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BD | OE1 | sing | 1.42Å | 1.40Å | |
| BD | OE2 | sing | 1.42Å | 1.40Å | |
| BD | OE3 | sing | 1.43Å | 1.41Å | |
| OE1 | CZ1 | sing | 1.43Å | 1.42Å | |
| OE2 | CZ2 | sing | 1.44Å | 1.41Å | |
| CZ2 | CZ3 | sing | 1.55Å | 1.52Å | |
| CZ2 | HZ22 | sing | 1.09Å | 1.09Å | |
| CZ2 | HZ23 | sing | 1.09Å | 1.09Å | |
| OE3 | CZ3 | sing | 1.45Å | 1.42Å | |
| CZ3 | HZ32 | sing | 1.09Å | 1.09Å | |
| CZ3 | HZ33 | sing | 1.09Å | 1.08Å | |
| CZ1 | CH | sing | 1.53Å | 1.53Å | |
| CZ1 | HZ12 | sing | 1.09Å | 1.09Å | |
| CZ1 | HZ13 | sing | 1.09Å | 1.08Å | |
| CH | CQ | sing | 1.53Å | 1.54Å | |
| CH | HH2 | sing | 1.09Å | 1.09Å | |
| CH | HH3 | sing | 1.09Å | 1.09Å | |
| CQ | CI | sing | 1.53Å | 1.53Å | |
| CQ | HQ2 | sing | 1.09Å | 1.09Å | |
| CQ | HQ3 | sing | 1.09Å | 1.09Å | |
| CI | NK | sing | 1.47Å | 1.47Å | |
| CI | HI2 | sing | 1.09Å | 1.09Å | |
| CI | HI3 | sing | 1.09Å | 1.09Å | |
| NK | HK1 | sing | 1.01Å | 1.01Å | |
| NK | HK2 | sing | 1.01Å | 1.01Å | |
| NK | HK3 | sing | 1.01Å | 1.01Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OE1 | BD | OE2 | 112.2° | 125.4° |
| OE1 | BD | OE3 | 114.5° | 125.4° |
| BD | OE1 | CZ1 | 122.0° | 106.8° |
| OE2 | BD | OE3 | 103.7° | 109.2° |
| BD | OE2 | CZ2 | 110.9° | 107.3° |
| BD | OE3 | CZ3 | 113.9° | 104.7° |
| OE1 | CZ1 | CH | 114.3° | 109.5° |
| OE1 | CZ1 | HZ12 | 108.3° | 109.5° |
| OE1 | CZ1 | HZ13 | 108.1° | 109.5° |
| OE2 | CZ2 | CZ3 | 105.2° | 103.0° |
| OE2 | CZ2 | HZ22 | 113.7° | 110.7° |
| OE2 | CZ2 | HZ23 | 108.0° | 110.7° |
| CZ3 | CZ2 | HZ22 | 109.8° | 110.8° |
| CZ3 | CZ2 | HZ23 | 109.5° | 110.7° |
| CZ2 | CZ3 | OE3 | 102.0° | 101.5° |
| CZ2 | CZ3 | HZ32 | 110.4° | 111.0° |
| CZ2 | CZ3 | HZ33 | 111.0° | 111.0° |
| HZ22 | CZ2 | HZ23 | 110.3° | 110.7° |
| OE3 | CZ3 | HZ32 | 111.1° | 111.2° |
| OE3 | CZ3 | HZ33 | 113.3° | 110.9° |
| HZ32 | CZ3 | HZ33 | 108.8° | 110.8° |
| CH | CZ1 | HZ12 | 108.4° | 109.4° |
| CH | CZ1 | HZ13 | 110.0° | 109.5° |
| CZ1 | CH | CQ | 112.6° | 109.5° |
| CZ1 | CH | HH2 | 109.5° | 109.4° |
| CZ1 | CH | HH3 | 107.6° | 109.5° |
| HZ12 | CZ1 | HZ13 | 107.5° | 109.5° |
| CQ | CH | HH2 | 110.2° | 109.5° |
| CQ | CH | HH3 | 108.1° | 109.5° |
| CH | CQ | CI | 110.8° | 109.5° |
| CH | CQ | HQ2 | 110.3° | 109.5° |
| CH | CQ | HQ3 | 109.1° | 109.5° |
| HH2 | CH | HH3 | 108.6° | 109.5° |
| CI | CQ | HQ2 | 109.6° | 109.5° |
| CI | CQ | HQ3 | 108.3° | 109.5° |
| CQ | CI | NK | 111.1° | 109.5° |
| CQ | CI | HI2 | 109.0° | 109.5° |
| CQ | CI | HI3 | 109.4° | 109.5° |
| HQ2 | CQ | HQ3 | 108.6° | 109.5° |
| NK | CI | HI2 | 108.9° | 109.5° |
| NK | CI | HI3 | 109.1° | 109.5° |
| CI | NK | HK1 | 110.2° | 109.4° |
| CI | NK | HK2 | 109.6° | 109.5° |
| CI | NK | HK3 | 110.0° | 109.4° |
| HI2 | CI | HI3 | 109.3° | 109.4° |
| HK1 | NK | HK2 | 108.4° | 109.5° |
| HK1 | NK | HK3 | 109.9° | 109.5° |
| HK2 | NK | HK3 | 108.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OE1 | BD | OE2 | OE3 | 124.1° | 179.8° |
| OE1 | BD | OE2 | CZ2 | 142.6° | 178.7° |
| OE1 | BD | OE3 | CZ3 | 130.4° | 155.2° |
| BD | OE1 | CZ1 | CH | 174.3° | 180.0° |
| BD | OE1 | CZ1 | HZ12 | 53.4° | 60.0° |
| BD | OE1 | CZ1 | HZ13 | 62.9° | 60.0° |
| OE2 | BD | OE1 | CZ1 | 165.8° | 180.0° |
| BD | OE2 | CZ2 | CZ3 | 21.7° | 20.9° |
| BD | OE2 | CZ2 | HZ22 | 141.9° | 139.3° |
| BD | OE2 | CZ2 | HZ23 | 95.3° | 97.5° |
| OE2 | BD | OE3 | CZ3 | 7.8° | 25.0° |
| OE3 | BD | OE1 | CZ1 | 76.4° | 0.3° |
| OE3 | BD | OE2 | CZ2 | 18.5° | 1.5° |
| BD | OE3 | CZ3 | CZ2 | 4.7° | 36.3° |
| BD | OE3 | CZ3 | HZ32 | 113.0° | 81.8° |
| BD | OE3 | CZ3 | HZ33 | 124.1° | 154.4° |
| OE1 | CZ1 | CH | HZ12 | 120.9° | 120.0° |
| OE1 | CZ1 | CH | HZ13 | 121.7° | 120.0° |
| OE1 | CZ1 | HZ12 | HZ13 | 116.6° | 120.0° |
| OE1 | CZ1 | CH | CQ | 163.9° | 180.0° |
| OE1 | CZ1 | CH | HH2 | 73.0° | 60.0° |
| OE1 | CZ1 | CH | HH3 | 44.9° | 60.0° |
| OE2 | CZ2 | CZ3 | HZ22 | 122.8° | 118.4° |
| OE2 | CZ2 | CZ3 | HZ23 | 115.9° | 118.3° |
| OE2 | CZ2 | HZ22 | HZ23 | 121.5° | 123.2° |
| OE2 | CZ2 | CZ3 | OE3 | 15.3° | 35.2° |
| OE2 | CZ2 | CZ3 | HZ32 | 102.9° | 83.0° |
| OE2 | CZ2 | CZ3 | HZ33 | 136.4° | 153.2° |
| CZ3 | CZ2 | HZ22 | HZ23 | 120.8° | 123.2° |
| CZ2 | CZ3 | OE3 | HZ32 | 117.7° | 118.1° |
| CZ2 | CZ3 | OE3 | HZ33 | 119.5° | 118.0° |
| CZ2 | CZ3 | HZ32 | HZ33 | 122.1° | 123.9° |
| HZ22 | CZ2 | CZ3 | OE3 | 138.1° | 153.6° |
| HZ22 | CZ2 | CZ3 | HZ32 | 19.9° | 35.4° |
| HZ22 | CZ2 | CZ3 | HZ33 | 100.8° | 88.4° |
| HZ23 | CZ2 | CZ3 | OE3 | 100.6° | 83.1° |
| HZ23 | CZ2 | CZ3 | HZ32 | 141.2° | 158.6° |
| HZ23 | CZ2 | CZ3 | HZ33 | 20.5° | 34.8° |
| OE3 | CZ3 | HZ32 | HZ33 | 125.5° | 123.9° |
| CH | CZ1 | HZ12 | HZ13 | 118.9° | 120.0° |
| CZ1 | CH | CQ | HH2 | 122.6° | 120.0° |
| CZ1 | CH | CQ | HH3 | 118.7° | 120.0° |
| CZ1 | CH | HH2 | HH3 | 117.3° | 120.0° |
| CZ1 | CH | CQ | CI | 178.5° | 180.0° |
| CZ1 | CH | CQ | HQ2 | 59.9° | 60.0° |
| CZ1 | CH | CQ | HQ3 | 59.4° | 60.0° |
| HZ12 | CZ1 | CH | CQ | 43.0° | 59.9° |
| HZ12 | CZ1 | CH | HH2 | 166.1° | 180.0° |
| HZ12 | CZ1 | CH | HH3 | 76.0° | 60.0° |
| HZ13 | CZ1 | CH | CQ | 74.3° | 60.0° |
| HZ13 | CZ1 | CH | HH2 | 48.7° | 60.0° |
| HZ13 | CZ1 | CH | HH3 | 166.6° | NaN° |
| CQ | CH | HH2 | HH3 | 118.3° | 120.0° |
| CH | CQ | CI | HQ2 | 121.9° | 120.0° |
| CH | CQ | CI | HQ3 | 119.7° | 120.0° |
| CH | CQ | HQ2 | HQ3 | 119.6° | 120.0° |
| CH | CQ | CI | NK | 178.8° | 180.0° |
| CH | CQ | CI | HI2 | 58.8° | 60.0° |
| CH | CQ | CI | HI3 | 60.7° | 60.0° |
| HH2 | CH | CQ | CI | 58.8° | 60.0° |
| HH2 | CH | CQ | HQ2 | 62.8° | 180.0° |
| HH2 | CH | CQ | HQ3 | 178.0° | 60.0° |
| HH3 | CH | CQ | CI | 59.8° | 60.0° |
| HH3 | CH | CQ | HQ2 | 178.6° | 60.0° |
| HH3 | CH | CQ | HQ3 | 59.4° | 180.0° |
| CI | CQ | HQ2 | HQ3 | 118.2° | 120.0° |
| CQ | CI | NK | HI2 | 120.1° | 120.0° |
| CQ | CI | NK | HI3 | 120.6° | 120.0° |
| CQ | CI | HI2 | HI3 | 119.5° | 120.0° |
| CQ | CI | NK | HK1 | 58.1° | 180.0° |
| CQ | CI | NK | HK2 | 177.2° | 60.0° |
| CQ | CI | NK | HK3 | 63.3° | 60.0° |
| HQ2 | CQ | CI | NK | 59.2° | 60.0° |
| HQ2 | CQ | CI | HI2 | 179.3° | 180.0° |
| HQ2 | CQ | CI | HI3 | 61.3° | 60.0° |
| HQ3 | CQ | CI | NK | 59.2° | 60.0° |
| HQ3 | CQ | CI | HI2 | 60.9° | 60.0° |
| HQ3 | CQ | CI | HI3 | 179.6° | 180.0° |
| NK | CI | HI2 | HI3 | 119.1° | 120.0° |
| CI | NK | HK1 | HK2 | 119.9° | 120.0° |
| CI | NK | HK1 | HK3 | 121.4° | 119.9° |
| CI | NK | HK2 | HK3 | 120.3° | 120.0° |
| HI2 | CI | NK | HK1 | 62.1° | 59.9° |
| HI2 | CI | NK | HK2 | 57.1° | 180.0° |
| HI2 | CI | NK | HK3 | 176.6° | 60.0° |
| HI3 | CI | NK | HK1 | 178.7° | 60.0° |
| HI3 | CI | NK | HK2 | 62.2° | 60.0° |
| HI3 | CI | NK | HK3 | 57.4° | 180.0° |
| HK1 | NK | HK2 | HK3 | 119.4° | 120.0° |
