P1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| C04 | N05 | sing | 1.46Å | 1.45Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| O07 | C06 | doub | 1.22Å | 1.18Å | |
| N05 | C06 | sing | 1.35Å | 1.45Å | |
| C06 | C08 | sing | 1.48Å | 1.52Å | |
| CL22 | C21 | sing | 1.74Å | 1.79Å | |
| N09 | C08 | doub | 1.33Å | 1.32Å | Aromatic |
| N09 | C10 | sing | 1.31Å | 1.32Å | Aromatic |
| C08 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | O29 | sing | 1.36Å | 1.40Å | |
| C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.39Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N26 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| N26 | N25 | doub | 1.29Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C13 | N14 | sing | 1.35Å | 1.32Å | Aromatic |
| N25 | N14 | sing | 1.29Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| N14 | C15 | sing | 1.46Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C04 | 119.8° | 120.0° |
| O03 | C02 | O01 | 120.3° | 120.0° |
| C02 | C04 | N05 | 113.5° | 109.5° |
| C04 | C02 | O01 | 119.9° | 120.0° |
| C02 | C04 | H042 | 108.5° | 109.5° |
| C02 | C04 | H041 | 108.5° | 109.4° |
| C04 | N05 | C06 | 116.5° | 120.0° |
| N05 | C04 | H042 | 108.5° | 109.5° |
| N05 | C04 | H041 | 108.4° | 109.5° |
| C04 | N05 | H051 | 121.7° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| O07 | C06 | N05 | 118.7° | 120.0° |
| O07 | C06 | C08 | 117.7° | 120.0° |
| N05 | C06 | C08 | 123.6° | 120.0° |
| C06 | N05 | H051 | 121.7° | 119.9° |
| C06 | C08 | N09 | 116.9° | 119.6° |
| C06 | C08 | C28 | 121.4° | 119.7° |
| CL22 | C21 | C23 | 120.9° | 120.0° |
| CL22 | C21 | C20 | 119.3° | 120.0° |
| C08 | N09 | C10 | 121.1° | 121.8° |
| N09 | C08 | C28 | 121.7° | 120.7° |
| N09 | C10 | C11 | 120.7° | 120.9° |
| N09 | C10 | H101 | 119.6° | 119.5° |
| C08 | C28 | O29 | 120.6° | 120.5° |
| C08 | C28 | C27 | 118.5° | 119.0° |
| C10 | C11 | C27 | 119.7° | 119.2° |
| C10 | C11 | C12 | 118.2° | 120.4° |
| C11 | C10 | H101 | 119.7° | 119.6° |
| C23 | C21 | C20 | 119.8° | 120.0° |
| C21 | C23 | C24 | 120.0° | 119.9° |
| C21 | C23 | H231 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C21 | C20 | H201 | 119.9° | 120.0° |
| O29 | C28 | C27 | 120.8° | 120.5° |
| C28 | O29 | H291 | 109.5° | 114.0° |
| C28 | C27 | C11 | 118.2° | 118.4° |
| C28 | C27 | H271 | 120.9° | 120.8° |
| C23 | C24 | C18 | 120.5° | 120.0° |
| C23 | C24 | H241 | 119.8° | 120.0° |
| C24 | C23 | H231 | 120.0° | 120.0° |
| C27 | C11 | C12 | 122.1° | 120.4° |
| C11 | C27 | H271 | 120.9° | 120.8° |
| C11 | C12 | N26 | 125.5° | 126.9° |
| C11 | C12 | C13 | 125.6° | 126.9° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | H201 | 119.9° | 120.0° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C24 | C18 | C19 | 119.3° | 120.1° |
| C24 | C18 | C17 | 119.2° | 120.0° |
| C18 | C24 | H241 | 119.7° | 120.0° |
| N26 | C12 | C13 | 108.8° | 106.1° |
| C12 | N26 | N25 | 107.9° | 108.8° |
| C12 | C13 | N14 | 107.1° | 106.0° |
| C12 | C13 | H131 | 126.5° | 127.0° |
| N26 | N25 | N14 | 107.1° | 110.5° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| C18 | C17 | C16 | 113.7° | 109.5° |
| C18 | C17 | H172 | 108.4° | 109.5° |
| C18 | C17 | H171 | 108.4° | 109.5° |
| C13 | N14 | N25 | 109.1° | 108.5° |
| C13 | N14 | C15 | 124.9° | 125.8° |
| N14 | C13 | H131 | 126.5° | 127.0° |
| N25 | N14 | C15 | 126.0° | 125.7° |
| C17 | C16 | C15 | 114.9° | 109.5° |
| C16 | C17 | H172 | 108.4° | 109.5° |
| C16 | C17 | H171 | 108.4° | 109.5° |
| C17 | C16 | H161 | 108.1° | 109.5° |
| C17 | C16 | H162 | 108.1° | 109.5° |
| N14 | C15 | C16 | 107.2° | 109.5° |
| N14 | C15 | H152 | 110.1° | 109.4° |
| N14 | C15 | H151 | 110.0° | 109.5° |
| C16 | C15 | H152 | 110.0° | 109.4° |
| C16 | C15 | H151 | 110.1° | 109.5° |
| C15 | C16 | H161 | 108.1° | 109.5° |
| C15 | C16 | H162 | 108.1° | 109.4° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C04 | O01 | 178.7° | 180.0° |
| O03 | C02 | C04 | N05 | 134.7° | 0.0° |
| O03 | C02 | C04 | H042 | 14.1° | 120.0° |
| O03 | C02 | C04 | H041 | 104.7° | 120.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.1° |
| C02 | C04 | N05 | H042 | 120.6° | 120.0° |
| C02 | C04 | N05 | H041 | 120.6° | 119.9° |
| C02 | C04 | N05 | C06 | 174.6° | 179.9° |
| C02 | C04 | H042 | H041 | 118.2° | 120.0° |
| C02 | C04 | N05 | H051 | 5.4° | 0.0° |
| C04 | C02 | O01 | H1 | 178.7° | 180.0° |
| N05 | C04 | C02 | O01 | 46.7° | 180.0° |
| C04 | N05 | C06 | O07 | 0.1° | 0.0° |
| C04 | N05 | C06 | H051 | 180.0° | 180.0° |
| C04 | N05 | C06 | C08 | 179.8° | 180.0° |
| N05 | C04 | H042 | H041 | 118.2° | 120.0° |
| O01 | C02 | C04 | H042 | 167.3° | 60.0° |
| O01 | C02 | C04 | H041 | 73.9° | 60.1° |
| O07 | C06 | N05 | C08 | 179.9° | 180.0° |
| O07 | C06 | C08 | N09 | 8.1° | 179.7° |
| O07 | C06 | C08 | C28 | 172.0° | 0.0° |
| O07 | C06 | N05 | H051 | 179.9° | 180.0° |
| N05 | C06 | C08 | N09 | 172.0° | 0.4° |
| N05 | C06 | C08 | C28 | 7.9° | 180.0° |
| C06 | N05 | C04 | H042 | 54.0° | 60.0° |
| C06 | N05 | C04 | H041 | 64.8° | 60.0° |
| C06 | C08 | N09 | C28 | 179.9° | 179.7° |
| C06 | C08 | N09 | C10 | 179.9° | 179.8° |
| C06 | C08 | C28 | O29 | 0.2° | 0.1° |
| C06 | C08 | C28 | C27 | 180.0° | 179.6° |
| C08 | C06 | N05 | H051 | 0.2° | 0.1° |
| CL22 | C21 | C23 | C20 | 179.8° | 179.9° |
| CL22 | C21 | C23 | C24 | 179.7° | 179.9° |
| CL22 | C21 | C20 | C19 | 180.0° | 180.0° |
| CL22 | C21 | C20 | H201 | 0.0° | 0.3° |
| CL22 | C21 | C23 | H231 | 0.3° | 0.0° |
| C08 | N09 | C10 | C11 | 0.7° | 0.0° |
| N09 | C08 | C28 | O29 | 179.6° | 179.7° |
| N09 | C08 | C28 | C27 | 0.2° | 0.8° |
| C08 | N09 | C10 | H101 | 179.3° | 179.7° |
| C10 | N09 | C08 | C28 | 0.2° | 0.5° |
| N09 | C10 | C11 | H101 | 180.0° | 179.7° |
| N09 | C10 | C11 | C27 | 1.1° | 0.3° |
| N09 | C10 | C11 | C12 | 179.0° | 179.7° |
| C08 | C28 | O29 | C27 | 179.8° | 179.5° |
| C08 | C28 | C27 | C11 | 0.6° | 0.5° |
| C08 | C28 | C27 | H271 | 179.4° | 179.5° |
| C08 | C28 | O29 | H291 | 180.0° | 89.5° |
| C10 | C11 | C27 | C28 | 1.0° | 0.0° |
| C10 | C11 | C27 | C12 | 177.7° | 180.0° |
| C10 | C11 | C12 | N26 | 14.8° | 174.9° |
| C10 | C11 | C12 | C13 | 162.3° | 5.0° |
| C10 | C11 | C27 | H271 | 178.9° | 180.0° |
| C21 | C23 | C24 | H231 | 180.0° | 179.9° |
| C23 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C23 | C24 | C18 | 0.6° | 0.2° |
| C23 | C21 | C20 | H201 | 179.8° | 179.7° |
| C21 | C23 | C24 | H241 | 179.4° | 179.7° |
| C20 | C21 | C23 | C24 | 0.5° | 0.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C21 | C20 | C19 | H191 | 180.0° | 179.7° |
| C20 | C21 | C23 | H231 | 179.5° | 179.9° |
| O29 | C28 | C27 | C11 | 179.2° | 180.0° |
| O29 | C28 | C27 | H271 | 0.8° | 0.0° |
| C28 | C27 | C11 | H271 | 180.0° | 180.0° |
| C28 | C27 | C11 | C12 | 178.8° | 180.0° |
| C27 | C28 | O29 | H291 | 0.2° | 90.0° |
| C23 | C24 | C18 | H241 | 180.0° | 179.5° |
| C23 | C24 | C18 | C19 | 0.4° | 0.5° |
| C23 | C24 | C18 | C17 | 179.4° | 179.5° |
| C27 | C11 | C12 | N26 | 167.4° | 5.1° |
| C27 | C11 | C12 | C13 | 15.5° | 175.0° |
| C27 | C11 | C10 | H101 | 178.9° | 180.0° |
| C11 | C12 | N26 | C13 | 177.5° | 180.0° |
| C11 | C12 | N26 | N25 | 178.4° | 179.7° |
| C11 | C12 | C13 | N14 | 178.6° | 180.0° |
| C12 | C11 | C10 | H101 | 1.1° | 0.0° |
| C11 | C12 | C13 | H131 | 1.4° | 0.2° |
| C12 | C11 | C27 | H271 | 1.2° | 0.0° |
| C20 | C19 | C18 | C24 | 0.1° | 0.5° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 179.7° | 179.4° |
| C24 | C18 | C19 | C17 | 179.8° | 179.9° |
| C24 | C18 | C17 | C16 | 122.9° | 90.0° |
| C24 | C18 | C17 | H172 | 2.3° | 30.0° |
| C24 | C18 | C17 | H171 | 116.5° | 150.0° |
| C24 | C18 | C19 | H191 | 179.9° | 179.5° |
| C18 | C24 | C23 | H231 | 179.4° | 179.7° |
| N26 | C12 | C13 | N14 | 1.1° | 0.0° |
| C12 | N26 | N25 | N14 | 0.4° | 0.5° |
| N26 | C12 | C13 | H131 | 178.9° | 179.7° |
| C13 | C12 | N26 | N25 | 0.9° | 0.3° |
| C12 | C13 | N14 | H131 | 180.0° | 179.7° |
| C12 | C13 | N14 | N25 | 0.8° | 0.3° |
| C12 | C13 | N14 | C15 | 178.8° | 179.8° |
| N26 | N25 | N14 | C13 | 0.3° | 0.5° |
| N26 | N25 | N14 | C15 | 178.3° | 179.6° |
| C19 | C18 | C17 | C16 | 56.9° | 90.0° |
| C19 | C18 | C17 | H172 | 177.5° | 150.0° |
| C19 | C18 | C17 | H171 | 63.7° | 30.0° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C19 | C18 | C24 | H241 | 179.6° | 180.0° |
| C18 | C17 | C16 | H172 | 120.6° | 120.0° |
| C18 | C17 | C16 | H171 | 120.6° | 120.0° |
| C18 | C17 | C16 | C15 | 93.2° | 180.0° |
| C18 | C17 | H172 | H171 | 118.1° | 120.0° |
| C17 | C18 | C24 | H241 | 0.6° | 0.0° |
| C18 | C17 | C16 | H161 | 146.0° | 60.0° |
| C18 | C17 | C16 | H162 | 27.6° | 60.0° |
| C17 | C18 | C19 | H191 | 0.3° | 0.6° |
| C13 | N14 | N25 | C15 | 178.0° | 180.0° |
| C13 | N14 | C15 | C16 | 102.8° | 125.0° |
| C13 | N14 | C15 | H152 | 137.6° | 5.0° |
| C13 | N14 | C15 | H151 | 16.9° | 115.0° |
| N25 | N14 | C15 | C16 | 74.9° | 55.0° |
| N25 | N14 | C13 | H131 | 179.1° | 180.0° |
| N25 | N14 | C15 | H152 | 44.7° | 175.0° |
| N25 | N14 | C15 | H151 | 165.5° | 65.0° |
| C17 | C16 | C15 | N14 | 43.3° | 180.0° |
| C17 | C16 | C15 | H161 | 120.8° | 120.0° |
| C17 | C16 | C15 | H162 | 120.8° | 120.0° |
| C17 | C16 | C15 | H152 | 162.9° | 60.0° |
| C17 | C16 | C15 | H151 | 76.4° | 59.9° |
| C16 | C17 | H172 | H171 | 118.1° | 120.0° |
| C17 | C16 | H161 | H162 | 117.5° | 120.0° |
| N14 | C15 | C16 | H152 | 119.7° | 120.0° |
| N14 | C15 | C16 | H151 | 119.6° | 120.1° |
| C15 | N14 | C13 | H131 | 1.1° | 0.0° |
| N14 | C15 | H152 | H151 | 121.0° | 120.0° |
| N14 | C15 | C16 | H161 | 164.0° | 59.9° |
| N14 | C15 | C16 | H162 | 77.5° | 60.0° |
| C16 | C15 | H152 | H151 | 121.1° | 120.0° |
| C15 | C16 | C17 | H172 | 27.4° | 60.0° |
| C15 | C16 | C17 | H171 | 146.2° | 60.0° |
| C15 | C16 | H161 | H162 | 117.5° | 120.0° |
| H152 | C15 | C16 | H161 | 76.3° | 60.0° |
| H152 | C15 | C16 | H162 | 42.1° | 180.0° |
| H151 | C15 | C16 | H161 | 44.4° | 180.0° |
| H151 | C15 | C16 | H162 | 162.8° | 60.0° |
| H172 | C17 | C16 | H161 | 93.3° | 179.9° |
| H172 | C17 | C16 | H162 | 148.2° | 60.0° |
| H171 | C17 | C16 | H161 | 25.4° | 60.1° |
| H171 | C17 | C16 | H162 | 93.0° | 180.0° |
| H201 | C20 | C19 | H191 | 0.0° | 0.0° |
| H241 | C24 | C23 | H231 | 0.6° | 0.2° |
| H042 | C04 | N05 | H051 | 126.0° | 120.0° |
| H041 | C04 | N05 | H051 | 115.2° | 120.0° |
