CDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C31 | doub | 1.23Å | 1.25Å | |
| C31 | O42 | sing | 1.36Å | 1.25Å | |
| C31 | C30 | sing | 1.52Å | 1.54Å | |
| O42 | H42 | sing | 0.98Å | 0.95Å | |
| C30 | C32 | sing | 1.51Å | 1.61Å | |
| C30 | N29 | sing | 1.44Å | 1.46Å | |
| C30 | H30 | sing | 1.10Å | 1.10Å | |
| C32 | C37 | doub | 1.34Å | 1.21Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C37 | H372 | sing | 1.09Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.10Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| N29 | C13 | sing | 1.39Å | 1.35Å | |
| N29 | H29 | sing | 1.02Å | 1.00Å | |
| C13 | O18 | doub | 1.23Å | 1.21Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.55Å | |
| C12 | N30 | sing | 1.44Å | 40.92Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C16 | S | sing | 1.82Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| S | HS | sing | 1.34Å | 1.30Å | |
| N30 | C25 | sing | 1.39Å | 0.00Å | |
| N30 | H30N | sing | 1.02Å | 0.00Å | |
| C25 | O25 | doub | 1.23Å | 0.00Å | |
| C25 | C24 | sing | 1.52Å | 0.00Å | |
| C24 | C23 | sing | 1.53Å | 0.00Å | |
| C24 | H241 | sing | 1.10Å | 0.00Å | |
| C24 | H242 | sing | 1.10Å | 0.00Å | |
| C23 | C22 | sing | 1.54Å | 0.00Å | |
| C23 | H231 | sing | 1.10Å | 0.00Å | |
| C23 | H232 | sing | 1.10Å | 0.00Å | |
| C22 | C21 | sing | 1.54Å | 0.00Å | |
| C22 | H221 | sing | 1.10Å | 0.00Å | |
| C22 | H222 | sing | 1.10Å | 0.00Å | |
| C21 | N31 | sing | 1.46Å | 0.00Å | |
| C21 | C20 | sing | 1.52Å | 0.00Å | |
| C21 | H211 | sing | 1.10Å | 0.00Å | |
| N31 | H311 | sing | 1.00Å | 0.00Å | |
| N31 | H312 | sing | 1.00Å | 0.00Å | |
| C20 | O20 | doub | 1.22Å | 0.00Å | |
| C20 | O21 | sing | 1.36Å | 0.00Å | |
| O21 | H21 | sing | 0.98Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C31 | O42 | 122.5° | 122.9° |
| O43 | C31 | C30 | 117.3° | 124.1° |
| O42 | C31 | C30 | 120.1° | 113.0° |
| C31 | O42 | H42 | 109.5° | 112.0° |
| C31 | C30 | C32 | 110.4° | 110.4° |
| C31 | C30 | N29 | 108.0° | 112.7° |
| C31 | C30 | H30 | 116.5° | 106.5° |
| C32 | C30 | N29 | 123.3° | 110.3° |
| C32 | C30 | H30 | 97.7° | 111.4° |
| C30 | C32 | C37 | 128.9° | 120.8° |
| C30 | C32 | C33 | 115.5° | 118.6° |
| N29 | C30 | H30 | 100.7° | 105.5° |
| C30 | N29 | C13 | 125.0° | 122.7° |
| C30 | N29 | H29 | 117.5° | 117.8° |
| C37 | C32 | C33 | 115.6° | 120.6° |
| C32 | C37 | H371 | 110.8° | 121.5° |
| C32 | C37 | H372 | 124.6° | 121.4° |
| C32 | C33 | H331 | 109.5° | 110.8° |
| C32 | C33 | H332 | 109.5° | 111.9° |
| C32 | C33 | H333 | 109.5° | 110.8° |
| H371 | C37 | H372 | 124.6° | 117.2° |
| H331 | C33 | H332 | 109.5° | 107.3° |
| H331 | C33 | H333 | 109.5° | 108.7° |
| H332 | C33 | H333 | 109.5° | 107.3° |
| C13 | N29 | H29 | 117.5° | 119.4° |
| N29 | C13 | O18 | 120.9° | 124.8° |
| N29 | C13 | C12 | 115.5° | 112.3° |
| O18 | C13 | C12 | 123.6° | 123.0° |
| C13 | C12 | C16 | 112.4° | 113.3° |
| C13 | C12 | N30 | 42.2° | 108.9° |
| C13 | C12 | H121 | 140.9° | 107.6° |
| C16 | C12 | N30 | 109.0° | 112.4° |
| C16 | C12 | H121 | 99.6° | 108.6° |
| C12 | C16 | S | 111.2° | 113.7° |
| C12 | C16 | H161 | 108.9° | 110.6° |
| C12 | C16 | H162 | 108.5° | 109.9° |
| N30 | C12 | H121 | 143.9° | 105.6° |
| C12 | N30 | C25 | 90.0° | 122.1° |
| C12 | N30 | H30N | 90.0° | 118.3° |
| S | C16 | H161 | 108.9° | 107.4° |
| S | C16 | H162 | 108.5° | 107.4° |
| C16 | S | HS | 109.5° | 95.8° |
| H161 | C16 | H162 | 110.8° | 107.6° |
| C25 | N30 | H30N | 90.0° | 119.7° |
| N30 | C25 | O25 | 90.0° | 125.0° |
| N30 | C25 | C24 | 90.0° | 111.6° |
| O25 | C25 | C24 | 90.0° | 123.4° |
| C25 | C24 | C23 | 90.0° | 112.4° |
| C25 | C24 | H241 | 90.0° | 108.2° |
| C25 | C24 | H242 | 90.0° | 108.3° |
| C23 | C24 | H241 | 90.0° | 109.9° |
| C23 | C24 | H242 | 90.0° | 110.0° |
| C24 | C23 | C22 | 90.0° | 111.1° |
| C24 | C23 | H231 | 90.0° | 109.2° |
| C24 | C23 | H232 | 90.0° | 109.3° |
| H241 | C24 | H242 | 90.0° | 108.0° |
| C22 | C23 | H231 | 90.0° | 110.1° |
| C22 | C23 | H232 | 90.0° | 110.0° |
| C23 | C22 | C21 | 90.0° | 114.5° |
| C23 | C22 | H221 | 90.0° | 109.0° |
| C23 | C22 | H222 | 90.0° | 108.7° |
| H231 | C23 | H232 | 90.0° | 106.9° |
| C21 | C22 | H221 | 90.0° | 108.9° |
| C21 | C22 | H222 | 90.0° | 109.2° |
| C22 | C21 | N31 | 90.0° | 111.5° |
| C22 | C21 | C20 | 90.0° | 112.2° |
| C22 | C21 | H211 | 90.0° | 109.3° |
| H221 | C22 | H222 | 90.0° | 106.2° |
| N31 | C21 | C20 | 90.0° | 108.3° |
| N31 | C21 | H211 | 90.0° | 107.9° |
| C21 | N31 | H311 | 90.0° | 118.0° |
| C21 | N31 | H312 | 90.0° | 118.0° |
| C20 | C21 | H211 | 90.0° | 107.5° |
| C21 | C20 | O20 | 90.0° | 126.3° |
| C21 | C20 | O21 | 90.0° | 110.5° |
| H311 | N31 | H312 | 90.0° | 122.5° |
| O20 | C20 | O21 | 90.0° | 123.2° |
| C20 | O21 | H21 | 90.0° | 111.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C31 | O42 | C30 | 179.9° | 177.7° |
| O43 | C31 | O42 | H42 | 0.0° | 0.0° |
| O43 | C31 | C30 | C32 | 32.6° | 61.0° |
| O43 | C31 | C30 | N29 | 170.0° | 175.2° |
| O43 | C31 | C30 | H30 | 77.7° | 60.0° |
| O42 | C31 | C30 | C32 | 147.6° | 121.3° |
| O42 | C31 | C30 | N29 | 10.1° | 2.5° |
| O42 | C31 | C30 | H30 | 102.2° | 117.7° |
| C30 | C31 | O42 | H42 | 179.9° | 177.7° |
| C31 | C30 | C32 | N29 | 129.7° | 125.2° |
| C31 | C30 | C32 | H30 | 122.1° | 118.1° |
| C31 | C30 | N29 | H30 | 122.6° | 115.7° |
| C31 | C30 | C32 | C37 | 16.5° | 117.9° |
| C31 | C30 | C32 | C33 | 163.8° | 61.2° |
| C31 | C30 | N29 | C13 | 83.5° | 145.7° |
| C31 | C30 | N29 | H29 | 96.5° | 31.5° |
| C32 | C30 | N29 | H30 | 106.7° | 120.4° |
| C30 | C32 | C37 | C33 | 179.6° | 179.2° |
| C30 | C32 | C37 | H371 | 180.0° | 0.8° |
| C30 | C32 | C37 | H372 | 0.0° | 179.2° |
| C30 | C32 | C33 | H331 | 165.9° | 55.3° |
| C30 | C32 | C33 | H332 | 45.9° | 174.9° |
| C30 | C32 | C33 | H333 | 74.2° | 65.4° |
| C32 | C30 | N29 | C13 | 145.8° | 90.4° |
| C32 | C30 | N29 | H29 | 34.2° | 92.4° |
| N29 | C30 | C32 | C37 | 113.2° | 116.9° |
| N29 | C30 | C32 | C33 | 66.4° | 64.0° |
| C30 | N29 | C13 | H29 | 180.0° | 177.2° |
| C30 | N29 | C13 | O18 | 35.2° | 0.0° |
| C30 | N29 | C13 | C12 | 146.4° | 178.9° |
| H30 | C30 | C32 | C37 | 138.6° | 0.1° |
| H30 | C30 | C32 | C33 | 41.8° | 179.3° |
| H30 | C30 | N29 | C13 | 39.1° | 30.0° |
| H30 | C30 | N29 | H29 | 140.9° | 147.2° |
| C32 | C37 | H371 | H372 | 180.0° | 179.9° |
| C37 | C32 | C33 | H331 | 13.8° | 123.9° |
| C37 | C32 | C33 | H332 | 133.8° | 4.2° |
| C37 | C32 | C33 | H333 | 106.2° | 115.5° |
| C33 | C32 | C37 | H371 | 0.4° | 180.0° |
| C33 | C32 | C37 | H372 | 179.6° | 0.1° |
| C32 | C33 | H331 | H332 | 120.0° | 122.4° |
| C32 | C33 | H331 | H333 | 120.0° | 121.9° |
| C32 | C33 | H332 | H333 | 120.0° | 121.7° |
| H331 | C33 | H332 | H333 | 120.0° | 116.6° |
| N29 | C13 | O18 | C12 | 178.3° | 178.8° |
| N29 | C13 | C12 | C16 | 10.5° | 59.0° |
| N29 | C13 | C12 | N30 | 83.5° | 175.0° |
| N29 | C13 | C12 | H121 | 153.1° | 61.1° |
| H29 | N29 | C13 | O18 | 144.8° | 177.2° |
| H29 | N29 | C13 | C12 | 33.7° | 3.9° |
| O18 | C13 | C12 | C16 | 167.8° | 119.9° |
| O18 | C13 | C12 | N30 | 98.1° | 6.0° |
| O18 | C13 | C12 | H121 | 25.3° | 120.0° |
| C13 | C12 | C16 | N30 | 45.2° | 124.0° |
| C13 | C12 | C16 | H121 | 157.2° | 119.5° |
| C13 | C12 | N30 | H121 | 116.8° | 115.2° |
| C13 | C12 | C16 | S | 54.7° | 61.0° |
| C13 | C12 | C16 | H161 | 65.3° | 60.0° |
| C13 | C12 | C16 | H162 | 174.0° | 178.6° |
| C13 | C12 | N30 | C25 | 90.0° | 145.3° |
| C13 | C12 | N30 | H30N | 90.0° | 35.4° |
| C16 | C12 | N30 | H121 | 140.6° | 118.3° |
| C12 | C16 | S | H161 | 120.0° | 122.7° |
| C12 | C16 | S | H162 | 119.3° | 121.8° |
| C12 | C16 | H161 | H162 | 119.3° | 120.0° |
| C12 | C16 | S | HS | 172.5° | 132.5° |
| C16 | C12 | N30 | C25 | 90.0° | 88.2° |
| C16 | C12 | N30 | H30N | 90.0° | 91.0° |
| N30 | C12 | C16 | S | 9.6° | 63.1° |
| N30 | C12 | C16 | H161 | 110.4° | 176.0° |
| N30 | C12 | C16 | H162 | 128.9° | 57.4° |
| C12 | N30 | C25 | H30N | 90.0° | 179.2° |
| C12 | N30 | C25 | O25 | 90.0° | 0.1° |
| C12 | N30 | C25 | C24 | 90.0° | 179.9° |
| H121 | C12 | C16 | S | 148.1° | 179.5° |
| H121 | C12 | C16 | H161 | 91.9° | 59.5° |
| H121 | C12 | C16 | H162 | 28.8° | 59.1° |
| H121 | C12 | N30 | C25 | 90.0° | 30.1° |
| H121 | C12 | N30 | H30N | 90.0° | 150.7° |
| S | C16 | H161 | H162 | 119.3° | 115.3° |
| H161 | C16 | S | HS | 67.5° | 9.8° |
| H162 | C16 | S | HS | 53.2° | 105.7° |
| N30 | C25 | O25 | C24 | 90.0° | 180.0° |
| N30 | C25 | C24 | C23 | 90.0° | 180.0° |
| N30 | C25 | C24 | H241 | 90.0° | 58.4° |
| N30 | C25 | C24 | H242 | 90.0° | 58.3° |
| H30N | N30 | C25 | O25 | 90.0° | 179.3° |
| H30N | N30 | C25 | C24 | 90.0° | 0.7° |
| O25 | C25 | C24 | C23 | 90.0° | 0.0° |
| O25 | C25 | C24 | H241 | 90.0° | 121.6° |
| O25 | C25 | C24 | H242 | 90.0° | 121.7° |
| C25 | C24 | C23 | H241 | 90.0° | 120.6° |
| C25 | C24 | C23 | H242 | 90.0° | 120.7° |
| C25 | C24 | H241 | H242 | 90.0° | 116.9° |
| C25 | C24 | C23 | C22 | 90.0° | 178.2° |
| C25 | C24 | C23 | H231 | 90.0° | 60.1° |
| C25 | C24 | C23 | H232 | 90.0° | 56.5° |
| C23 | C24 | H241 | H242 | 90.0° | 120.0° |
| C24 | C23 | C22 | H231 | 90.0° | 121.2° |
| C24 | C23 | C22 | H232 | 90.0° | 121.2° |
| C24 | C23 | H231 | H232 | 90.0° | 118.1° |
| C24 | C23 | C22 | C21 | 90.0° | 177.8° |
| C24 | C23 | C22 | H221 | 90.0° | 59.9° |
| C24 | C23 | C22 | H222 | 90.0° | 55.4° |
| H241 | C24 | C23 | C22 | 90.0° | 57.6° |
| H241 | C24 | C23 | H231 | 90.0° | 179.4° |
| H241 | C24 | C23 | H232 | 90.0° | 64.0° |
| H242 | C24 | C23 | C22 | 90.0° | 61.1° |
| H242 | C24 | C23 | H231 | 90.0° | 60.6° |
| H242 | C24 | C23 | H232 | 90.0° | 177.2° |
| C22 | C23 | H231 | H232 | 90.0° | 119.5° |
| C23 | C22 | C21 | H221 | 90.0° | 122.3° |
| C23 | C22 | C21 | H222 | 90.0° | 122.1° |
| C23 | C22 | H221 | H222 | 90.0° | 116.9° |
| C23 | C22 | C21 | N31 | 90.0° | 63.8° |
| C23 | C22 | C21 | C20 | 90.0° | 57.8° |
| C23 | C22 | C21 | H211 | 90.0° | 177.0° |
| H231 | C23 | C22 | C21 | 90.0° | 61.0° |
| H231 | C23 | C22 | H221 | 90.0° | 61.3° |
| H231 | C23 | C22 | H222 | 90.0° | 176.6° |
| H232 | C23 | C22 | C21 | 90.0° | 56.6° |
| H232 | C23 | C22 | H221 | 90.0° | 178.9° |
| H232 | C23 | C22 | H222 | 90.0° | 65.8° |
| C21 | C22 | H221 | H222 | 90.0° | 117.5° |
| C22 | C21 | N31 | C20 | 90.0° | 123.9° |
| C22 | C21 | N31 | H211 | 90.0° | 120.1° |
| C22 | C21 | C20 | H211 | 90.0° | 120.3° |
| C22 | C21 | N31 | H311 | 90.0° | 91.0° |
| C22 | C21 | N31 | H312 | 90.0° | 102.4° |
| C22 | C21 | C20 | O20 | 90.0° | 119.7° |
| C22 | C21 | C20 | O21 | 90.0° | 61.0° |
| H221 | C22 | C21 | N31 | 90.0° | 58.5° |
| H221 | C22 | C21 | C20 | 90.0° | 179.9° |
| H221 | C22 | C21 | H211 | 90.0° | 60.7° |
| H222 | C22 | C21 | N31 | 90.0° | 174.0° |
| H222 | C22 | C21 | C20 | 90.0° | 64.4° |
| H222 | C22 | C21 | H211 | 90.0° | 54.8° |
| N31 | C21 | C20 | H211 | 90.0° | 116.3° |
| C21 | N31 | H311 | H312 | 90.0° | 165.9° |
| N31 | C21 | C20 | O20 | 90.0° | 3.8° |
| N31 | C21 | C20 | O21 | 90.0° | 175.5° |
| C20 | C21 | N31 | H311 | 90.0° | 32.8° |
| C20 | C21 | N31 | H312 | 90.0° | 133.7° |
| C21 | C20 | O20 | O21 | 90.0° | 179.2° |
| C21 | C20 | O21 | H21 | 90.0° | 179.2° |
| H211 | C21 | N31 | H311 | 90.0° | 148.9° |
| H211 | C21 | N31 | H312 | 90.0° | 17.6° |
| H211 | C21 | C20 | O20 | 90.0° | 120.1° |
| H211 | C21 | C20 | O21 | 90.0° | 59.2° |
| O20 | C20 | O21 | H21 | 90.0° | 0.1° |
