ZKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.39Å | |
| C03 | O02 | sing | 1.43Å | 1.41Å | |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| N05 | C04 | sing | 1.46Å | 1.45Å | |
| C06 | N05 | sing | 1.35Å | 1.42Å | |
| O07 | C06 | doub | 1.22Å | 1.22Å | |
| N08 | C06 | sing | 1.35Å | 1.44Å | |
| C09 | N08 | sing | 1.47Å | 1.49Å | |
| C10 | C09 | sing | 1.53Å | 1.56Å | |
| N11 | C10 | sing | 1.47Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C14 | N11 | sing | 1.35Å | 1.44Å | |
| O15 | C14 | doub | 1.22Å | 1.20Å | |
| C16 | C14 | sing | 1.47Å | 1.49Å | |
| C17 | C16 | doub | 1.37Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.51Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.42Å | Aromatic |
| S20 | C19 | sing | 1.71Å | 1.61Å | Aromatic |
| N08 | C13 | sing | 1.47Å | 1.46Å | |
| C16 | S20 | sing | 1.76Å | 1.60Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.4° | 114.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| O02 | C03 | C04 | 111.8° | 109.5° |
| O02 | C03 | H032 | 108.9° | 109.5° |
| O02 | C03 | H031 | 108.9° | 109.5° |
| C03 | C04 | N05 | 110.8° | 109.5° |
| C04 | C03 | H032 | 108.9° | 109.4° |
| C04 | C03 | H031 | 108.9° | 109.5° |
| C03 | C04 | H042 | 109.1° | 109.5° |
| C03 | C04 | H041 | 109.1° | 109.4° |
| C04 | N05 | C06 | 120.2° | 120.0° |
| N05 | C04 | H042 | 109.2° | 109.5° |
| N05 | C04 | H041 | 109.2° | 109.5° |
| C04 | N05 | H051 | 119.9° | 120.0° |
| N05 | C06 | O07 | 122.4° | 120.0° |
| N05 | C06 | N08 | 116.6° | 120.0° |
| C06 | N05 | H051 | 119.9° | 120.0° |
| O07 | C06 | N08 | 121.0° | 120.0° |
| C06 | N08 | C09 | 127.1° | 120.6° |
| C06 | N08 | C13 | 116.6° | 120.6° |
| N08 | C09 | C10 | 109.0° | 108.6° |
| C09 | N08 | C13 | 116.3° | 118.8° |
| N08 | C09 | H091 | 109.6° | 109.6° |
| N08 | C09 | H092 | 109.6° | 109.6° |
| C09 | C10 | N11 | 101.8° | 108.6° |
| C09 | C10 | H102 | 111.3° | 109.6° |
| C09 | C10 | H101 | 111.4° | 109.6° |
| C10 | C09 | H091 | 109.6° | 109.6° |
| C10 | C09 | H092 | 109.6° | 109.6° |
| C10 | N11 | C12 | 110.3° | 118.8° |
| C10 | N11 | C14 | 122.6° | 120.6° |
| N11 | C10 | H102 | 111.4° | 109.6° |
| N11 | C10 | H101 | 111.4° | 109.7° |
| C13 | C12 | N11 | 113.6° | 108.6° |
| C12 | C13 | N08 | 111.5° | 108.6° |
| C12 | C13 | H131 | 108.9° | 109.6° |
| C12 | C13 | H132 | 108.9° | 109.6° |
| C13 | C12 | H122 | 108.4° | 109.6° |
| C13 | C12 | H121 | 108.4° | 109.6° |
| C12 | N11 | C14 | 127.1° | 120.6° |
| N11 | C12 | H122 | 108.4° | 109.6° |
| N11 | C12 | H121 | 108.4° | 109.7° |
| N11 | C14 | O15 | 121.5° | 120.0° |
| N11 | C14 | C16 | 123.1° | 120.0° |
| O15 | C14 | C16 | 114.7° | 119.9° |
| C14 | C16 | C17 | 127.0° | 125.5° |
| C14 | C16 | S20 | 121.2° | 125.4° |
| C16 | C17 | C18 | 110.2° | 113.3° |
| C17 | C16 | S20 | 110.4° | 109.1° |
| C16 | C17 | H171 | 124.9° | 123.3° |
| C17 | C18 | C19 | 107.7° | 115.1° |
| C18 | C17 | H171 | 124.9° | 123.4° |
| C17 | C18 | H181 | 126.1° | 122.4° |
| C18 | C19 | S20 | 112.4° | 111.0° |
| C19 | C18 | H181 | 126.2° | 122.5° |
| C18 | C19 | H191 | 123.7° | 124.5° |
| C19 | S20 | C16 | 99.1° | 91.5° |
| S20 | C19 | H191 | 123.8° | 124.5° |
| N08 | C13 | H131 | 109.0° | 109.6° |
| N08 | C13 | H132 | 109.0° | 109.7° |
| H102 | C10 | H101 | 109.4° | 109.6° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.7° |
| H122 | C12 | H121 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 167.4° | 180.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | O02 | C03 | H032 | 47.0° | 60.0° |
| C01 | O02 | C03 | H031 | 72.3° | 60.0° |
| O02 | C03 | C04 | H032 | 120.3° | 120.0° |
| O02 | C03 | C04 | H031 | 120.4° | 120.0° |
| O02 | C03 | C04 | N05 | 55.6° | 65.0° |
| C03 | O02 | C01 | H011 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| O02 | C03 | H032 | H031 | 118.9° | 120.0° |
| O02 | C03 | C04 | H042 | 64.7° | 175.0° |
| O02 | C03 | C04 | H041 | 175.8° | 55.0° |
| C03 | C04 | N05 | H042 | 120.2° | 120.0° |
| C03 | C04 | N05 | H041 | 120.2° | 119.9° |
| C03 | C04 | N05 | C06 | 76.7° | 180.0° |
| C04 | C03 | H032 | H031 | 118.9° | 120.0° |
| C03 | C04 | H042 | H041 | 119.3° | 119.9° |
| C03 | C04 | N05 | H051 | 103.3° | 0.0° |
| C04 | N05 | C06 | H051 | 180.0° | 180.0° |
| C04 | N05 | C06 | O07 | 2.0° | 5.2° |
| C04 | N05 | C06 | N08 | 179.6° | 174.8° |
| N05 | C04 | C03 | H032 | 175.9° | 55.0° |
| N05 | C04 | C03 | H031 | 64.8° | 175.0° |
| N05 | C04 | H042 | H041 | 119.4° | 120.0° |
| N05 | C06 | O07 | N08 | 178.4° | 180.0° |
| N05 | C06 | N08 | C09 | 1.1° | 5.3° |
| N05 | C06 | N08 | C13 | 175.2° | 174.8° |
| C06 | N05 | C04 | H042 | 163.1° | 60.0° |
| C06 | N05 | C04 | H041 | 43.5° | 60.0° |
| O07 | C06 | N08 | C09 | 179.6° | 174.7° |
| O07 | C06 | N08 | C13 | 3.3° | 5.2° |
| O07 | C06 | N05 | H051 | 178.0° | 174.8° |
| C06 | N08 | C09 | C13 | 176.3° | 180.0° |
| C06 | N08 | C09 | C10 | 131.7° | 124.8° |
| C06 | N08 | C13 | C12 | 144.9° | 124.8° |
| C06 | N08 | C13 | H131 | 94.8° | 115.4° |
| C06 | N08 | C13 | H132 | 24.6° | 5.0° |
| N08 | C06 | N05 | H051 | 0.4° | 5.2° |
| C06 | N08 | C09 | H091 | 108.3° | 115.4° |
| C06 | N08 | C09 | H092 | 11.8° | 5.1° |
| N08 | C09 | C10 | H091 | 119.9° | 119.7° |
| N08 | C09 | C10 | H092 | 119.9° | 119.8° |
| N08 | C09 | C10 | N11 | 65.5° | 49.4° |
| C09 | N08 | C13 | C12 | 38.5° | 55.2° |
| N08 | C09 | C10 | H102 | 175.7° | 70.3° |
| N08 | C09 | C10 | H101 | 53.3° | 169.3° |
| C09 | N08 | C13 | H131 | 81.9° | 64.5° |
| C09 | N08 | C13 | H132 | 158.7° | 175.1° |
| N08 | C09 | H091 | H092 | 120.2° | 120.4° |
| C09 | C10 | N11 | H102 | 118.7° | 119.7° |
| C09 | C10 | N11 | H101 | 118.8° | 119.9° |
| C09 | C10 | N11 | C12 | 71.2° | 55.2° |
| C09 | C10 | N11 | C14 | 109.5° | 124.8° |
| C10 | C09 | N08 | C13 | 52.0° | 55.2° |
| C09 | C10 | H102 | H101 | 123.6° | 120.4° |
| C10 | C09 | H091 | H092 | 120.3° | 120.4° |
| C10 | N11 | C12 | C13 | 62.2° | 55.2° |
| C10 | N11 | C12 | C14 | 179.3° | 179.9° |
| C10 | N11 | C14 | O15 | 0.2° | 173.9° |
| C10 | N11 | C14 | C16 | 170.4° | 6.1° |
| N11 | C10 | H102 | H101 | 123.6° | 120.5° |
| N11 | C10 | C09 | H091 | 54.4° | 70.3° |
| N11 | C10 | C09 | H092 | 174.6° | 169.2° |
| C10 | N11 | C12 | H122 | 58.4° | 175.0° |
| C10 | N11 | C12 | H121 | 177.2° | 64.5° |
| C13 | C12 | N11 | H122 | 120.6° | 119.8° |
| C13 | C12 | N11 | H121 | 120.6° | 119.8° |
| C13 | C12 | N11 | C14 | 118.6° | 124.8° |
| C12 | C13 | N08 | H131 | 120.3° | 119.7° |
| C12 | C13 | N08 | H132 | 120.3° | 119.8° |
| C12 | C13 | H131 | H132 | 119.0° | 120.4° |
| C13 | C12 | H122 | H121 | 118.1° | 120.4° |
| C12 | N11 | C14 | O15 | 178.9° | 6.0° |
| C12 | N11 | C14 | C16 | 10.4° | 173.9° |
| N11 | C12 | C13 | N08 | 41.2° | 49.4° |
| C12 | N11 | C10 | H102 | 170.1° | 64.5° |
| C12 | N11 | C10 | H101 | 47.6° | 175.1° |
| N11 | C12 | C13 | H131 | 79.2° | 70.3° |
| N11 | C12 | C13 | H132 | 161.5° | 169.4° |
| N11 | C12 | H122 | H121 | 118.1° | 120.5° |
| N11 | C14 | O15 | C16 | 171.4° | 180.0° |
| N11 | C14 | C16 | C17 | 27.1° | 126.5° |
| N11 | C14 | C16 | S20 | 167.9° | 53.5° |
| C14 | N11 | C10 | H102 | 9.2° | 115.4° |
| C14 | N11 | C10 | H101 | 131.7° | 5.0° |
| C14 | N11 | C12 | H122 | 120.8° | 5.1° |
| C14 | N11 | C12 | H121 | 2.0° | 115.4° |
| O15 | C14 | C16 | C17 | 144.1° | 53.5° |
| O15 | C14 | C16 | S20 | 20.9° | 126.6° |
| C14 | C16 | C17 | S20 | 166.4° | 180.0° |
| C14 | C16 | C17 | C18 | 171.2° | 179.7° |
| C14 | C16 | S20 | C19 | 171.6° | 179.6° |
| C14 | C16 | C17 | H171 | 8.8° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 3.2° | 0.0° |
| C17 | C16 | S20 | C19 | 4.3° | 0.3° |
| C16 | C17 | C18 | H181 | 176.8° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | S20 | 0.3° | 0.3° |
| C18 | C17 | C16 | S20 | 4.9° | 0.3° |
| C17 | C18 | C19 | H191 | 179.7° | 179.9° |
| C18 | C19 | S20 | H191 | 180.0° | 179.8° |
| C18 | C19 | S20 | C16 | 2.4° | 0.4° |
| C19 | C18 | C17 | H171 | 176.8° | 179.7° |
| S20 | C19 | C18 | H181 | 179.8° | 179.7° |
| N08 | C13 | H131 | H132 | 119.1° | 120.5° |
| C13 | N08 | C09 | H091 | 68.0° | 64.5° |
| C13 | N08 | C09 | H092 | 171.9° | 175.0° |
| N08 | C13 | C12 | H122 | 79.5° | 169.2° |
| N08 | C13 | C12 | H121 | 161.8° | 70.3° |
| S20 | C16 | C17 | H171 | 175.1° | 180.0° |
| C16 | S20 | C19 | H191 | 177.6° | 179.9° |
| H102 | C10 | C09 | H091 | 64.3° | 170.0° |
| H102 | C10 | C09 | H092 | 55.8° | 49.5° |
| H101 | C10 | C09 | H091 | 173.2° | 49.6° |
| H101 | C10 | C09 | H092 | 66.7° | 70.9° |
| H131 | C13 | C12 | H122 | 160.2° | 49.5° |
| H131 | C13 | C12 | H121 | 41.4° | 169.9° |
| H132 | C13 | C12 | H122 | 40.9° | 70.9° |
| H132 | C13 | C12 | H121 | 77.9° | 49.6° |
| H171 | C17 | C18 | H181 | 3.2° | 0.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H032 | C03 | C04 | H042 | 55.7° | 65.0° |
| H032 | C03 | C04 | H041 | 63.9° | 175.0° |
| H031 | C03 | C04 | H042 | 175.0° | 55.0° |
| H031 | C03 | C04 | H041 | 55.4° | 65.0° |
| H042 | C04 | N05 | H051 | 16.9° | 120.0° |
| H041 | C04 | N05 | H051 | 136.5° | 120.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.1° |
