PK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | N16 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| N16 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| N08 | C06 | sing | 1.35Å | 1.33Å | |
| C06 | O07 | doub | 1.21Å | 1.22Å | |
| C06 | O05 | sing | 1.35Å | 1.45Å | |
| O05 | C02 | sing | 1.45Å | 1.43Å | |
| C02 | C04 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N08 | H08 | sing | 0.97Å | 1.00Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | N16 | 123.0° | 120.0° |
| O15 | C14 | C13 | 119.5° | 120.0° |
| N16 | C14 | C13 | 117.5° | 120.0° |
| C14 | N16 | C17 | 125.5° | 120.0° |
| C14 | N16 | H16 | 117.2° | 120.0° |
| C14 | C13 | C12 | 111.1° | 109.5° |
| C14 | C13 | H131 | 109.1° | 109.5° |
| C14 | C13 | H132 | 109.1° | 109.5° |
| N16 | C17 | C18 | 108.1° | 109.4° |
| C17 | N16 | H16 | 117.2° | 120.0° |
| N16 | C17 | H171 | 109.8° | 109.5° |
| N16 | C17 | H172 | 109.8° | 109.4° |
| C17 | C18 | C23 | 120.6° | 120.4° |
| C17 | C18 | C19 | 119.2° | 120.4° |
| C18 | C17 | H171 | 109.8° | 109.5° |
| C18 | C17 | H172 | 109.8° | 109.5° |
| C23 | C18 | C19 | 120.1° | 119.1° |
| C18 | C23 | N22 | 120.0° | 120.8° |
| C18 | C23 | H23 | 120.0° | 119.6° |
| C18 | C19 | C20 | 118.7° | 118.4° |
| C18 | C19 | H19 | 120.6° | 120.7° |
| C23 | N22 | C21 | 120.9° | 121.7° |
| N22 | C23 | H23 | 120.0° | 119.6° |
| N22 | C21 | C20 | 121.3° | 120.8° |
| N22 | C21 | H21 | 119.3° | 119.6° |
| C21 | C20 | C19 | 118.9° | 119.2° |
| C20 | C21 | H21 | 119.3° | 119.7° |
| C21 | C20 | H20 | 120.6° | 120.4° |
| C20 | C19 | H19 | 120.6° | 120.8° |
| C19 | C20 | H20 | 120.6° | 120.4° |
| C13 | C12 | C11 | 110.5° | 109.5° |
| C12 | C13 | H131 | 109.1° | 109.4° |
| C12 | C13 | H132 | 109.1° | 109.5° |
| C13 | C12 | H121 | 109.2° | 109.5° |
| C13 | C12 | H122 | 109.2° | 109.5° |
| C12 | C11 | C10 | 110.2° | 109.5° |
| C11 | C12 | H121 | 109.2° | 109.4° |
| C11 | C12 | H122 | 109.2° | 109.5° |
| C12 | C11 | H111 | 109.3° | 109.4° |
| C12 | C11 | H112 | 109.3° | 109.5° |
| C11 | C10 | C09 | 109.4° | 109.5° |
| C10 | C11 | H111 | 109.3° | 109.5° |
| C10 | C11 | H112 | 109.3° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.4° |
| C11 | C10 | H102 | 109.5° | 109.4° |
| C10 | C09 | N08 | 112.6° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C10 | C09 | H091 | 108.7° | 109.5° |
| C10 | C09 | H092 | 108.7° | 109.5° |
| C09 | N08 | C06 | 122.8° | 120.0° |
| N08 | C09 | H091 | 108.7° | 109.5° |
| N08 | C09 | H092 | 108.7° | 109.5° |
| C09 | N08 | H08 | 118.6° | 120.0° |
| N08 | C06 | O07 | 123.6° | 120.0° |
| N08 | C06 | O05 | 116.8° | 119.9° |
| C06 | N08 | H08 | 118.6° | 120.0° |
| O07 | C06 | O05 | 119.5° | 120.0° |
| C06 | O05 | C02 | 122.7° | 117.0° |
| O05 | C02 | C04 | 109.8° | 109.5° |
| O05 | C02 | C03 | 110.3° | 109.4° |
| O05 | C02 | C01 | 105.1° | 109.5° |
| C04 | C02 | C03 | 110.8° | 109.5° |
| C04 | C02 | C01 | 110.0° | 109.5° |
| C02 | C04 | H041 | 109.5° | 109.5° |
| C02 | C04 | H042 | 109.5° | 109.5° |
| C02 | C04 | H043 | 109.5° | 109.5° |
| C03 | C02 | C01 | 110.7° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H041 | C04 | H043 | 109.5° | 109.4° |
| H042 | C04 | H043 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | N16 | C13 | 179.4° | 179.7° |
| O15 | C14 | N16 | C17 | 86.1° | 0.1° |
| O15 | C14 | C13 | C12 | 137.4° | 0.0° |
| O15 | C14 | N16 | H16 | 93.9° | 180.0° |
| O15 | C14 | C13 | H131 | 17.1° | 120.0° |
| O15 | C14 | C13 | H132 | 102.4° | 120.0° |
| C14 | N16 | C17 | H16 | 180.0° | 179.9° |
| C14 | N16 | C17 | C18 | 59.3° | 180.0° |
| N16 | C14 | C13 | C12 | 42.1° | 179.7° |
| N16 | C14 | C13 | H131 | 162.3° | 60.3° |
| N16 | C14 | C13 | H132 | 78.2° | 59.7° |
| C14 | N16 | C17 | H171 | 60.5° | 59.9° |
| C14 | N16 | C17 | H172 | 179.0° | 60.1° |
| C13 | C14 | N16 | C17 | 94.5° | 179.7° |
| C14 | C13 | C12 | H131 | 120.2° | 120.0° |
| C14 | C13 | C12 | H132 | 120.3° | 120.1° |
| C14 | C13 | C12 | C11 | 162.4° | 180.0° |
| C13 | C14 | N16 | H16 | 85.5° | 0.4° |
| C14 | C13 | H131 | H132 | 119.3° | 120.1° |
| C14 | C13 | C12 | H121 | 77.5° | 60.1° |
| C14 | C13 | C12 | H122 | 42.3° | 60.0° |
| N16 | C17 | C18 | H171 | 119.8° | 120.0° |
| N16 | C17 | C18 | H172 | 119.8° | 119.9° |
| N16 | C17 | C18 | C23 | 70.1° | 90.1° |
| N16 | C17 | C18 | C19 | 108.2° | 90.3° |
| N16 | C17 | H171 | H172 | 120.7° | 120.0° |
| C17 | C18 | C23 | C19 | 178.3° | 179.7° |
| C17 | C18 | C23 | N22 | 179.3° | 179.9° |
| C17 | C18 | C19 | C20 | 179.3° | 179.8° |
| C18 | C17 | N16 | H16 | 120.7° | 0.1° |
| C18 | C17 | H171 | H172 | 120.6° | 120.1° |
| C17 | C18 | C23 | H23 | 0.7° | 0.0° |
| C17 | C18 | C19 | H19 | 0.7° | 0.1° |
| C18 | C23 | N22 | H23 | 180.0° | 180.0° |
| C18 | C23 | N22 | C21 | 0.6° | 0.0° |
| C23 | C18 | C19 | C20 | 1.0° | 0.6° |
| C23 | C18 | C17 | H171 | 170.1° | 30.0° |
| C23 | C18 | C17 | H172 | 49.7° | 150.0° |
| C23 | C18 | C19 | H19 | 179.0° | 179.7° |
| C19 | C18 | C23 | N22 | 1.0° | 0.3° |
| C18 | C19 | C20 | C21 | 0.6° | 0.6° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C19 | C18 | C17 | H171 | 11.6° | 149.7° |
| C19 | C18 | C17 | H172 | 132.0° | 29.6° |
| C19 | C18 | C23 | H23 | 179.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.4° | 179.7° |
| C23 | N22 | C21 | C20 | 0.3° | 0.0° |
| C23 | N22 | C21 | H21 | 179.7° | 180.0° |
| N22 | C21 | C20 | H21 | 180.0° | 180.0° |
| N22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C21 | N22 | C23 | H23 | 179.4° | 180.0° |
| N22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C21 | C20 | C19 | H19 | 179.4° | 179.7° |
| C19 | C20 | C21 | H21 | 179.7° | 179.7° |
| C13 | C12 | C11 | H121 | 120.1° | 120.0° |
| C13 | C12 | C11 | H122 | 120.2° | 120.0° |
| C13 | C12 | C11 | C10 | 57.0° | 180.0° |
| C12 | C13 | H131 | H132 | 119.2° | 120.0° |
| C13 | C12 | H121 | H122 | 119.5° | 120.0° |
| C13 | C12 | C11 | H111 | 177.2° | 60.0° |
| C13 | C12 | C11 | H112 | 63.1° | 59.9° |
| C12 | C11 | C10 | H111 | 120.1° | 120.0° |
| C12 | C11 | C10 | H112 | 120.1° | 120.1° |
| C12 | C11 | C10 | C09 | 128.8° | 180.0° |
| C11 | C12 | C13 | H131 | 42.2° | 60.0° |
| C11 | C12 | C13 | H132 | 77.3° | 59.9° |
| C11 | C12 | H121 | H122 | 119.5° | 120.0° |
| C12 | C11 | H111 | H112 | 119.6° | 120.0° |
| C12 | C11 | C10 | H101 | 8.8° | 60.0° |
| C12 | C11 | C10 | H102 | 111.2° | 60.0° |
| C11 | C10 | C09 | H101 | 120.0° | 119.9° |
| C11 | C10 | C09 | H102 | 120.0° | 120.0° |
| C11 | C10 | C09 | N08 | 104.7° | 180.0° |
| C10 | C11 | C12 | H121 | 63.1° | 60.0° |
| C10 | C11 | C12 | H122 | 177.2° | 60.0° |
| C10 | C11 | H111 | H112 | 119.7° | 120.0° |
| C11 | C10 | H101 | H102 | 120.1° | 120.0° |
| C11 | C10 | C09 | H091 | 134.8° | 60.0° |
| C11 | C10 | C09 | H092 | 15.7° | 60.0° |
| C10 | C09 | N08 | H091 | 120.5° | 120.0° |
| C10 | C09 | N08 | H092 | 120.5° | 120.0° |
| C10 | C09 | N08 | C06 | 84.6° | 180.0° |
| C09 | C10 | C11 | H111 | 111.1° | 60.0° |
| C09 | C10 | C11 | H112 | 8.7° | 60.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.1° |
| C10 | C09 | H091 | H092 | 118.6° | 120.0° |
| C10 | C09 | N08 | H08 | 95.4° | 0.1° |
| C09 | N08 | C06 | H08 | 180.0° | 180.0° |
| C09 | N08 | C06 | O07 | 27.5° | 0.0° |
| C09 | N08 | C06 | O05 | 151.1° | 180.0° |
| N08 | C09 | C10 | H101 | 15.3° | 60.0° |
| N08 | C09 | C10 | H102 | 135.3° | 60.1° |
| N08 | C09 | H091 | H092 | 118.6° | 120.0° |
| N08 | C06 | O07 | O05 | 178.5° | 180.0° |
| N08 | C06 | O05 | C02 | 95.1° | 180.0° |
| C06 | N08 | C09 | H091 | 35.9° | 60.0° |
| C06 | N08 | C09 | H092 | 155.0° | 60.0° |
| O07 | C06 | O05 | C02 | 86.3° | 0.0° |
| O07 | C06 | N08 | H08 | 152.5° | 180.0° |
| C06 | O05 | C02 | C04 | 92.7° | 60.0° |
| C06 | O05 | C02 | C03 | 29.7° | 180.0° |
| C06 | O05 | C02 | C01 | 149.1° | 60.0° |
| O05 | C06 | N08 | H08 | 28.9° | 0.0° |
| O05 | C02 | C04 | C03 | 122.1° | 120.0° |
| O05 | C02 | C04 | C01 | 115.1° | 120.0° |
| O05 | C02 | C03 | C01 | 115.8° | 120.0° |
| O05 | C02 | C04 | H041 | 180.0° | 60.0° |
| O05 | C02 | C04 | H042 | 60.0° | 180.0° |
| O05 | C02 | C04 | H043 | 60.0° | 60.0° |
| O05 | C02 | C03 | H031 | 180.0° | 60.0° |
| O05 | C02 | C03 | H032 | 60.0° | 180.0° |
| O05 | C02 | C03 | H033 | 60.0° | 60.0° |
| O05 | C02 | C01 | H011 | 180.0° | 60.0° |
| O05 | C02 | C01 | H012 | 60.0° | 180.0° |
| O05 | C02 | C01 | H013 | 60.0° | 60.0° |
| C04 | C02 | C03 | C01 | 122.3° | 120.0° |
| C02 | C04 | H041 | H042 | 120.0° | 120.0° |
| C02 | C04 | H041 | H043 | 120.0° | 120.0° |
| C02 | C04 | H042 | H043 | 120.0° | 120.0° |
| C04 | C02 | C03 | H031 | 58.2° | 180.0° |
| C04 | C02 | C03 | H032 | 61.8° | 60.0° |
| C04 | C02 | C03 | H033 | 178.2° | 60.0° |
| C04 | C02 | C01 | H011 | 61.9° | 60.1° |
| C04 | C02 | C01 | H012 | 178.1° | 60.0° |
| C04 | C02 | C01 | H013 | 58.1° | 180.0° |
| C03 | C02 | C04 | H041 | 57.9° | 60.0° |
| C03 | C02 | C04 | H042 | 177.9° | 60.0° |
| C03 | C02 | C04 | H043 | 62.1° | 180.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C03 | C02 | C01 | H011 | 60.9° | 179.9° |
| C03 | C02 | C01 | H012 | 59.1° | 60.0° |
| C03 | C02 | C01 | H013 | 179.0° | 60.0° |
| C01 | C02 | C04 | H041 | 64.9° | 180.0° |
| C01 | C02 | C04 | H042 | 55.2° | 60.0° |
| C01 | C02 | C04 | H043 | 175.2° | 60.0° |
| C01 | C02 | C03 | H031 | 64.2° | 60.0° |
| C01 | C02 | C03 | H032 | 175.8° | 60.0° |
| C01 | C02 | C03 | H033 | 55.9° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| H16 | N16 | C17 | H171 | 119.5° | 120.0° |
| H16 | N16 | C17 | H172 | 1.0° | 120.0° |
| H131 | C13 | C12 | H121 | 162.3° | 179.9° |
| H131 | C13 | C12 | H122 | 78.0° | 60.0° |
| H132 | C13 | C12 | H121 | 42.8° | 60.0° |
| H132 | C13 | C12 | H122 | 162.5° | 179.9° |
| H19 | C19 | C20 | H20 | 0.6° | 0.0° |
| H21 | C21 | C20 | H20 | 0.3° | 0.0° |
| H121 | C12 | C11 | H111 | 57.0° | 180.0° |
| H121 | C12 | C11 | H112 | 176.8° | 60.1° |
| H122 | C12 | C11 | H111 | 62.7° | 60.0° |
| H122 | C12 | C11 | H112 | 57.1° | 179.9° |
| H111 | C11 | C10 | H101 | 128.9° | 180.0° |
| H111 | C11 | C10 | H102 | 8.9° | 60.0° |
| H112 | C11 | C10 | H101 | 111.3° | 60.0° |
| H112 | C11 | C10 | H102 | 128.7° | 180.0° |
| H101 | C10 | C09 | H091 | 105.2° | 179.9° |
| H101 | C10 | C09 | H092 | 135.7° | 60.0° |
| H102 | C10 | C09 | H091 | 14.8° | 60.0° |
| H102 | C10 | C09 | H092 | 104.3° | 179.9° |
| H091 | C09 | N08 | H08 | 144.1° | 120.0° |
| H092 | C09 | N08 | H08 | 25.0° | 120.0° |
| H041 | C04 | H042 | H043 | 120.0° | 119.9° |
| H031 | C03 | H032 | H033 | 120.0° | 120.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
