P35
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N17 | sing | 1.47Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N17 | C16 | sing | 1.47Å | 1.49Å | |
| C19 | C14 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.46Å | 1.44Å | |
| N13 | C12 | sing | 1.40Å | 1.42Å | |
| O05 | C04 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.49Å | |
| C10 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | N08 | sing | 1.47Å | 1.44Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C06 | sing | 1.39Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.47Å | |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| N08 | C23 | sing | 1.47Å | 1.46Å | |
| N08 | S07 | sing | 1.66Å | 1.63Å | |
| O25 | S07 | doub | 1.42Å | 1.44Å | |
| S07 | C06 | sing | 1.76Å | 1.67Å | |
| S07 | O24 | doub | 1.42Å | 1.46Å | |
| C06 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.36Å | |
| C02 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.35Å | Aromatic |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N17 | H171 | sing | 1.01Å | 1.00Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C18 | C19 | 112.2° | 109.6° |
| C18 | N17 | C16 | 113.0° | 111.2° |
| N17 | C18 | H181 | 108.8° | 109.5° |
| N17 | C18 | H182 | 108.8° | 109.4° |
| C18 | N17 | H171 | 108.6° | 111.0° |
| C18 | C19 | C14 | 113.2° | 109.3° |
| C18 | C19 | H192 | 108.5° | 109.5° |
| C18 | C19 | H191 | 108.5° | 109.5° |
| C19 | C18 | H181 | 108.8° | 109.5° |
| C19 | C18 | H182 | 108.7° | 109.5° |
| N17 | C16 | C15 | 113.9° | 109.5° |
| N17 | C16 | H161 | 108.3° | 109.4° |
| N17 | C16 | H162 | 108.4° | 109.5° |
| C16 | N17 | H171 | 108.6° | 111.0° |
| C19 | C14 | C15 | 110.9° | 109.2° |
| C19 | C14 | N13 | 111.1° | 109.5° |
| C19 | C14 | H141 | 107.9° | 109.6° |
| C14 | C19 | H192 | 108.6° | 109.5° |
| C14 | C19 | H191 | 108.6° | 109.5° |
| C16 | C15 | C14 | 111.8° | 109.2° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C16 | C15 | H152 | 108.8° | 109.6° |
| C15 | C16 | H161 | 108.4° | 109.4° |
| C15 | C16 | H162 | 108.3° | 109.5° |
| C15 | C14 | N13 | 110.6° | 109.5° |
| C15 | C14 | H141 | 107.6° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| C14 | N13 | C12 | 124.7° | 120.0° |
| N13 | C14 | H141 | 108.7° | 109.5° |
| C14 | N13 | H131 | 105.5° | 120.0° |
| N13 | C12 | C11 | 120.1° | 120.1° |
| N13 | C12 | C20 | 121.5° | 120.1° |
| C12 | N13 | H131 | 105.5° | 120.0° |
| O05 | C04 | C03 | 121.2° | 120.0° |
| O05 | C04 | C06 | 116.9° | 120.0° |
| C04 | O05 | H051 | 109.5° | 114.0° |
| C11 | C12 | C20 | 118.5° | 119.8° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C12 | C11 | H111 | 120.2° | 119.9° |
| C12 | C20 | C21 | 122.8° | 119.9° |
| C12 | C20 | H201 | 118.6° | 120.1° |
| C11 | C10 | C09 | 129.7° | 131.1° |
| C11 | C10 | C22 | 122.4° | 120.0° |
| C10 | C11 | H111 | 120.2° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.3° |
| C20 | C21 | H211 | 120.5° | 119.9° |
| C21 | C20 | H201 | 118.6° | 120.1° |
| C09 | C10 | C22 | 107.9° | 108.9° |
| C10 | C09 | N08 | 106.2° | 107.7° |
| C10 | C09 | H091 | 110.3° | 109.8° |
| C10 | C09 | H092 | 110.3° | 109.8° |
| C10 | C22 | C21 | 117.6° | 120.0° |
| C10 | C22 | C23 | 109.8° | 108.8° |
| C09 | N08 | C23 | 109.4° | 106.9° |
| C09 | N08 | S07 | 119.9° | 126.5° |
| N08 | C09 | H091 | 110.3° | 109.8° |
| N08 | C09 | H092 | 110.3° | 109.8° |
| C21 | C22 | C23 | 132.6° | 131.2° |
| C22 | C21 | H211 | 120.5° | 119.9° |
| C03 | C04 | C06 | 121.9° | 120.0° |
| C04 | C03 | C02 | 120.6° | 119.9° |
| C04 | C03 | H031 | 119.7° | 120.0° |
| C04 | C06 | S07 | 122.4° | 120.0° |
| C04 | C06 | C26 | 114.0° | 120.1° |
| C22 | C23 | N08 | 105.6° | 107.7° |
| C22 | C23 | H231 | 110.4° | 109.8° |
| C22 | C23 | H232 | 110.4° | 109.8° |
| C03 | C02 | O01 | 120.8° | 120.0° |
| C03 | C02 | C27 | 118.0° | 120.0° |
| C02 | C03 | H031 | 119.7° | 120.1° |
| C23 | N08 | S07 | 119.1° | 126.6° |
| N08 | C23 | H231 | 110.4° | 109.8° |
| N08 | C23 | H232 | 110.4° | 109.8° |
| N08 | S07 | O25 | 104.2° | 106.4° |
| N08 | S07 | C06 | 107.0° | 107.2° |
| N08 | S07 | O24 | 109.7° | 106.4° |
| O25 | S07 | C06 | 113.4° | 106.5° |
| O25 | S07 | O24 | 114.5° | 123.1° |
| C06 | S07 | O24 | 107.7° | 106.4° |
| S07 | C06 | C26 | 123.5° | 119.9° |
| C06 | C26 | C27 | 124.8° | 120.1° |
| C06 | C26 | H261 | 117.6° | 120.0° |
| O01 | C02 | C27 | 121.2° | 120.0° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C27 | C26 | 120.7° | 120.0° |
| C02 | C27 | H271 | 119.7° | 120.0° |
| C27 | C26 | H261 | 117.6° | 119.9° |
| C26 | C27 | H271 | 119.6° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.4° | 109.6° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.9° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C18 | C19 | H181 | 120.4° | 120.0° |
| N17 | C18 | C19 | H182 | 120.4° | 120.0° |
| C18 | N17 | C16 | H171 | 120.6° | 124.1° |
| N17 | C18 | C19 | C14 | 52.2° | 59.2° |
| C18 | N17 | C16 | C15 | 50.3° | 61.8° |
| N17 | C18 | C19 | H192 | 68.4° | 179.1° |
| N17 | C18 | C19 | H191 | 172.7° | 60.7° |
| N17 | C18 | H181 | H182 | 118.8° | 119.9° |
| C18 | N17 | C16 | H161 | 70.3° | 178.3° |
| C18 | N17 | C16 | H162 | 171.0° | 58.3° |
| C19 | C18 | N17 | C16 | 49.7° | 61.8° |
| C18 | C19 | C14 | H192 | 120.5° | 119.9° |
| C18 | C19 | C14 | H191 | 120.6° | 119.9° |
| C18 | C19 | C14 | C15 | 53.4° | 57.7° |
| C18 | C19 | C14 | N13 | 176.8° | 177.5° |
| C18 | C19 | C14 | H141 | 64.2° | 62.3° |
| C18 | C19 | H192 | H191 | 118.3° | 120.1° |
| C19 | C18 | H181 | H182 | 118.7° | 120.0° |
| C19 | C18 | N17 | H171 | 170.2° | 174.2° |
| N17 | C16 | C15 | H161 | 120.7° | 120.0° |
| N17 | C16 | C15 | H162 | 120.7° | 120.0° |
| N17 | C16 | C15 | C14 | 51.7° | 59.2° |
| N17 | C16 | C15 | H151 | 172.1° | 60.7° |
| N17 | C16 | C15 | H152 | 68.6° | 179.2° |
| C16 | N17 | C18 | H181 | 170.1° | 58.2° |
| C16 | N17 | C18 | H182 | 70.7° | 178.2° |
| N17 | C16 | H161 | H162 | 118.0° | 120.0° |
| C19 | C14 | C15 | C16 | 52.5° | 57.7° |
| C19 | C14 | C15 | N13 | 123.7° | 119.9° |
| C19 | C14 | C15 | H141 | 117.8° | 120.0° |
| C19 | C14 | N13 | H141 | 118.5° | 120.2° |
| C19 | C14 | N13 | C12 | 83.0° | 85.3° |
| C19 | C14 | C15 | H151 | 172.8° | 62.2° |
| C19 | C14 | C15 | H152 | 67.8° | 177.7° |
| C14 | C19 | H192 | H191 | 118.3° | 120.1° |
| C14 | C19 | C18 | H181 | 172.6° | 60.8° |
| C14 | C19 | C18 | H182 | 68.3° | 179.2° |
| C19 | C14 | N13 | H131 | 154.9° | 94.6° |
| C16 | C15 | C14 | H151 | 120.3° | 119.9° |
| C16 | C15 | C14 | H152 | 120.3° | 120.0° |
| C16 | C15 | C14 | N13 | 176.2° | 177.6° |
| C16 | C15 | C14 | H141 | 65.3° | 62.3° |
| C16 | C15 | H151 | H152 | 118.9° | 120.2° |
| C15 | C16 | H161 | H162 | 117.9° | 120.0° |
| C15 | C16 | N17 | H171 | 170.9° | 174.2° |
| C15 | C14 | N13 | H141 | 117.9° | 120.1° |
| C15 | C14 | N13 | C12 | 153.4° | 155.0° |
| C14 | C15 | H151 | H152 | 119.0° | 120.1° |
| C15 | C14 | C19 | H192 | 67.1° | 177.6° |
| C15 | C14 | C19 | H191 | 174.0° | 62.3° |
| C15 | C14 | N13 | H131 | 31.3° | 25.1° |
| C14 | C15 | C16 | H161 | 68.9° | 179.2° |
| C14 | C15 | C16 | H162 | 172.4° | 60.8° |
| C14 | N13 | C12 | H131 | 122.1° | 179.9° |
| C14 | N13 | C12 | C11 | 8.5° | 180.0° |
| C14 | N13 | C12 | C20 | 171.5° | 0.8° |
| N13 | C14 | C15 | H151 | 63.5° | 57.7° |
| N13 | C14 | C15 | H152 | 55.8° | 62.5° |
| N13 | C14 | C19 | H192 | 56.3° | 62.5° |
| N13 | C14 | C19 | H191 | 62.6° | 57.6° |
| N13 | C12 | C11 | C20 | 180.0° | 179.2° |
| N13 | C12 | C11 | C10 | 179.0° | 180.0° |
| N13 | C12 | C20 | C21 | 179.2° | 179.7° |
| N13 | C12 | C11 | H111 | 1.0° | 0.5° |
| C12 | N13 | C14 | H141 | 35.4° | 34.9° |
| N13 | C12 | C20 | H201 | 0.8° | 0.3° |
| O05 | C04 | C03 | C06 | 179.3° | 179.2° |
| O05 | C04 | C03 | C02 | 179.8° | 179.9° |
| O05 | C04 | C06 | S07 | 1.1° | 0.3° |
| O05 | C04 | C06 | C26 | 178.5° | 179.7° |
| O05 | C04 | C03 | H031 | 0.2° | 0.5° |
| C12 | C11 | C10 | H111 | 180.0° | 179.5° |
| C11 | C12 | C20 | C21 | 0.8° | 0.5° |
| C12 | C11 | C10 | C09 | 179.2° | 179.5° |
| C12 | C11 | C10 | C22 | 0.9° | 0.5° |
| C11 | C12 | C20 | H201 | 179.3° | 179.5° |
| C11 | C12 | N13 | H131 | 130.5° | 0.1° |
| C20 | C12 | C11 | C10 | 0.9° | 0.8° |
| C12 | C20 | C21 | H201 | 180.0° | 180.0° |
| C12 | C20 | C21 | C22 | 0.4° | 0.0° |
| C12 | C20 | C21 | H211 | 179.6° | 179.7° |
| C20 | C12 | C11 | H111 | 179.0° | 179.7° |
| C20 | C12 | N13 | H131 | 49.5° | 179.3° |
| C11 | C10 | C09 | C22 | 178.6° | 180.0° |
| C11 | C10 | C09 | N08 | 173.7° | 180.0° |
| C11 | C10 | C22 | C21 | 0.5° | 0.0° |
| C11 | C10 | C22 | C23 | 179.8° | 180.0° |
| C11 | C10 | C09 | H091 | 54.2° | 60.4° |
| C11 | C10 | C09 | H092 | 66.8° | 60.4° |
| C20 | C21 | C22 | C10 | 0.3° | 0.2° |
| C20 | C21 | C22 | H211 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 179.4° | 179.7° |
| C10 | C09 | N08 | H091 | 119.5° | 119.6° |
| C10 | C09 | N08 | H092 | 119.5° | 119.5° |
| C09 | C10 | C22 | C21 | 179.2° | 180.0° |
| C09 | C10 | C22 | C23 | 1.5° | 0.0° |
| C10 | C09 | N08 | C23 | 9.4° | 0.0° |
| C10 | C09 | N08 | S07 | 152.3° | 180.0° |
| C09 | C10 | C11 | H111 | 0.8° | 0.0° |
| C10 | C09 | H091 | H092 | 121.5° | 120.8° |
| C22 | C10 | C09 | N08 | 4.9° | 0.0° |
| C10 | C22 | C21 | C23 | 179.1° | 180.0° |
| C10 | C22 | C23 | N08 | 7.2° | 0.0° |
| C10 | C22 | C21 | H211 | 179.7° | 180.0° |
| C22 | C10 | C11 | H111 | 179.1° | 180.0° |
| C22 | C10 | C09 | H091 | 124.4° | 119.6° |
| C22 | C10 | C09 | H092 | 114.6° | 119.6° |
| C10 | C22 | C23 | H231 | 112.3° | 119.6° |
| C10 | C22 | C23 | H232 | 126.5° | 119.6° |
| C09 | N08 | C23 | C22 | 10.3° | 0.0° |
| C09 | N08 | C23 | S07 | 143.3° | 180.0° |
| C09 | N08 | S07 | O25 | 49.7° | 23.6° |
| C09 | N08 | S07 | C06 | 170.1° | 90.0° |
| C09 | N08 | S07 | O24 | 73.4° | 156.5° |
| N08 | C09 | H091 | H092 | 121.5° | 120.9° |
| C09 | N08 | C23 | H231 | 109.1° | 119.5° |
| C09 | N08 | C23 | H232 | 129.7° | 119.6° |
| C21 | C22 | C23 | N08 | 173.7° | 180.0° |
| C22 | C21 | C20 | H201 | 179.6° | 180.0° |
| C21 | C22 | C23 | H231 | 66.9° | 60.5° |
| C21 | C22 | C23 | H232 | 54.3° | 60.4° |
| C04 | C03 | C02 | H031 | 180.0° | 179.6° |
| C03 | C04 | C06 | S07 | 178.2° | 179.5° |
| C03 | C04 | C06 | C26 | 0.8° | 0.5° |
| C04 | C03 | C02 | O01 | 178.7° | 179.5° |
| C04 | C03 | C02 | C27 | 0.6° | 0.5° |
| C03 | C04 | O05 | H051 | 158.2° | 90.0° |
| C06 | C04 | C03 | C02 | 0.6° | 0.7° |
| C04 | C06 | S07 | N08 | 63.7° | 65.0° |
| C04 | C06 | S07 | O25 | 50.6° | 178.6° |
| C04 | C06 | S07 | C26 | 177.1° | 180.0° |
| C04 | C06 | S07 | O24 | 178.4° | 48.5° |
| C04 | C06 | C26 | C27 | 2.3° | 0.0° |
| C04 | C06 | C26 | H261 | 177.7° | 179.8° |
| C06 | C04 | C03 | H031 | 179.4° | 179.7° |
| C06 | C04 | O05 | H051 | 21.1° | 89.2° |
| C22 | C23 | N08 | H231 | 119.4° | 119.5° |
| C22 | C23 | N08 | H232 | 119.4° | 119.6° |
| C22 | C23 | N08 | S07 | 153.6° | 180.0° |
| C23 | C22 | C21 | H211 | 0.6° | 0.0° |
| C22 | C23 | H231 | H232 | 121.8° | 120.8° |
| C03 | C02 | O01 | C27 | 179.3° | 180.0° |
| C03 | C02 | C27 | C26 | 0.7° | 0.0° |
| C03 | C02 | O01 | H011 | 180.0° | 90.0° |
| C03 | C02 | C27 | H271 | 179.3° | 180.0° |
| C23 | N08 | S07 | O25 | 170.9° | 156.5° |
| C23 | N08 | S07 | C06 | 50.5° | 89.9° |
| C23 | N08 | S07 | O24 | 66.0° | 23.6° |
| C23 | N08 | C09 | H091 | 128.9° | 119.5° |
| C23 | N08 | C09 | H092 | 110.1° | 119.5° |
| N08 | C23 | H231 | H232 | 121.8° | 120.9° |
| N08 | S07 | O25 | C06 | 115.9° | 114.1° |
| N08 | S07 | O25 | O24 | 119.9° | 122.9° |
| N08 | S07 | C06 | O24 | 117.9° | 113.5° |
| N08 | S07 | C06 | C26 | 119.2° | 115.0° |
| S07 | N08 | C09 | H091 | 88.2° | 60.4° |
| S07 | N08 | C09 | H092 | 32.8° | 60.5° |
| S07 | N08 | C23 | H231 | 34.2° | 60.5° |
| S07 | N08 | C23 | H232 | 87.0° | 60.5° |
| O25 | S07 | C06 | O24 | 127.8° | 132.9° |
| O25 | S07 | C06 | C26 | 126.5° | 1.4° |
| S07 | C06 | C26 | C27 | 179.6° | 180.0° |
| S07 | C06 | C26 | H261 | 0.4° | 0.3° |
| O24 | S07 | C06 | C26 | 1.3° | 131.4° |
| C06 | C26 | C27 | C02 | 2.3° | 0.3° |
| C06 | C26 | C27 | H261 | 180.0° | 179.8° |
| C06 | C26 | C27 | H271 | 177.7° | 179.7° |
| O01 | C02 | C27 | C26 | 180.0° | 180.0° |
| O01 | C02 | C03 | H031 | 1.3° | 0.1° |
| O01 | C02 | C27 | H271 | 0.0° | 0.0° |
| C02 | C27 | C26 | H271 | 180.0° | 180.0° |
| C02 | C27 | C26 | H261 | 177.7° | 180.0° |
| C27 | C02 | O01 | H011 | 0.7° | 90.1° |
| C27 | C02 | C03 | H031 | 179.4° | 180.0° |
| H261 | C26 | C27 | H271 | 2.3° | 0.0° |
| H211 | C21 | C20 | H201 | 0.4° | 0.3° |
| H141 | C14 | C15 | H151 | 55.1° | 177.8° |
| H141 | C14 | C15 | H152 | 174.4° | 57.7° |
| H141 | C14 | C19 | H192 | 175.3° | 57.6° |
| H141 | C14 | C19 | H191 | 56.4° | 177.8° |
| H141 | C14 | N13 | H131 | 86.6° | 145.2° |
| H151 | C15 | C16 | H161 | 51.4° | 59.3° |
| H151 | C15 | C16 | H162 | 67.2° | 179.3° |
| H152 | C15 | C16 | H161 | 170.7° | 60.9° |
| H152 | C15 | C16 | H162 | 52.1° | 59.1° |
| H192 | C19 | C18 | H181 | 52.0° | 59.1° |
| H192 | C19 | C18 | H182 | 171.2° | 60.9° |
| H191 | C19 | C18 | H181 | 66.9° | 179.2° |
| H191 | C19 | C18 | H182 | 52.3° | 59.3° |
| H181 | C18 | N17 | H171 | 69.3° | 65.8° |
| H182 | C18 | N17 | H171 | 49.9° | 54.2° |
| H161 | C16 | N17 | H171 | 50.2° | 54.2° |
| H162 | C16 | N17 | H171 | 68.4° | 65.8° |
