45P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.36Å | |
| N1 | H30 | sing | 0.97Å | 1.01Å | |
| N1 | H31 | sing | 0.97Å | 1.01Å | |
| C2 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| C2 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | O5 | sing | 1.35Å | 1.37Å | |
| C4 | C6 | sing | 1.41Å | 1.48Å | Aromatic |
| O5 | H32 | sing | 0.97Å | 0.97Å | |
| C6 | N7 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C10 | sing | 1.43Å | 1.48Å | Aromatic |
| N7 | N8 | sing | 1.29Å | 1.45Å | Aromatic |
| N8 | N9 | sing | 1.29Å | 1.45Å | Aromatic |
| N8 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.48Å | |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| C18 | N20 | sing | 1.35Å | 1.33Å | |
| N20 | C21 | sing | 1.46Å | 1.47Å | |
| N20 | H37 | sing | 0.97Å | 1.01Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | H38 | sing | 1.09Å | 1.09Å | |
| C21 | H39 | sing | 1.09Å | 1.09Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | CL1 | sing | 1.74Å | 1.74Å | |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | CL2 | sing | 1.74Å | 1.74Å | |
| C27 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | H30 | 109.4° | 120.0° |
| C2 | N1 | H31 | 109.4° | 120.0° |
| N1 | C2 | N3 | 118.7° | 118.6° |
| N1 | C2 | N11 | 118.7° | 118.6° |
| H30 | N1 | H31 | 109.5° | 120.0° |
| N3 | C2 | N11 | 122.6° | 122.8° |
| C2 | N3 | C4 | 121.3° | 121.5° |
| C2 | N11 | C10 | 121.7° | 120.4° |
| N3 | C4 | O5 | 120.0° | 120.8° |
| N3 | C4 | C6 | 120.1° | 118.5° |
| O5 | C4 | C6 | 119.9° | 120.7° |
| C4 | O5 | H32 | 110.9° | 106.8° |
| C4 | C6 | N7 | 134.8° | 136.3° |
| C4 | C6 | C10 | 116.5° | 118.1° |
| N7 | C6 | C10 | 108.7° | 105.6° |
| C6 | N7 | N8 | 108.3° | 108.6° |
| C6 | C10 | N9 | 108.4° | 105.4° |
| C6 | C10 | N11 | 117.8° | 118.6° |
| N7 | N8 | N9 | 106.2° | 111.7° |
| N7 | N8 | C12 | 126.9° | 124.2° |
| N9 | N8 | C12 | 126.9° | 124.2° |
| N8 | N9 | C10 | 108.4° | 108.8° |
| N8 | C12 | C13 | 120.0° | 120.0° |
| N8 | C12 | C17 | 120.0° | 120.1° |
| N9 | C10 | N11 | 133.8° | 136.0° |
| C13 | C12 | C17 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C12 | C13 | H34 | 120.0° | 119.9° |
| C12 | C17 | C16 | 120.0° | 119.8° |
| C12 | C17 | H35 | 120.0° | 120.0° |
| C14 | C13 | H34 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H33 | 120.0° | 119.9° |
| C15 | C14 | H33 | 120.0° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H36 | 120.0° | 120.0° |
| C16 | C15 | H36 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 119.8° |
| C15 | C16 | C18 | 120.0° | 120.1° |
| C17 | C16 | C18 | 120.0° | 120.1° |
| C16 | C17 | H35 | 120.0° | 120.1° |
| C16 | C18 | O19 | 120.1° | 120.0° |
| C16 | C18 | N20 | 119.9° | 120.0° |
| O19 | C18 | N20 | 120.0° | 120.0° |
| C18 | N20 | C21 | 120.0° | 120.0° |
| C18 | N20 | H37 | 120.0° | 120.0° |
| C21 | N20 | H37 | 120.0° | 120.0° |
| N20 | C21 | C22 | 109.5° | 109.5° |
| N20 | C21 | H38 | 109.5° | 109.5° |
| N20 | C21 | H39 | 109.5° | 109.5° |
| C22 | C21 | H38 | 109.5° | 109.5° |
| C22 | C21 | H39 | 109.4° | 109.5° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | C29 | 120.0° | 120.0° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| C23 | C22 | C29 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C22 | C23 | H42 | 119.9° | 120.0° |
| C22 | C29 | C27 | 120.0° | 120.0° |
| C22 | C29 | H40 | 120.1° | 119.9° |
| C24 | C23 | H42 | 120.0° | 119.9° |
| C23 | C24 | CL1 | 120.1° | 120.0° |
| C23 | C24 | C26 | 120.0° | 119.9° |
| CL1 | C24 | C26 | 120.0° | 120.1° |
| C24 | C26 | C27 | 120.0° | 120.0° |
| C24 | C26 | H41 | 119.9° | 120.0° |
| C27 | C26 | H41 | 120.1° | 120.1° |
| C26 | C27 | CL2 | 120.0° | 120.0° |
| C26 | C27 | C29 | 120.0° | 120.0° |
| CL2 | C27 | C29 | 120.0° | 120.0° |
| C27 | C29 | H40 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | H30 | H31 | 119.9° | 179.8° |
| N1 | C2 | N3 | N11 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 180.0° | 180.0° |
| N1 | C2 | N11 | C10 | 180.0° | 179.7° |
| H30 | N1 | C2 | N3 | 150.0° | 0.0° |
| H30 | N1 | C2 | N11 | 30.0° | 179.7° |
| H31 | N1 | C2 | N3 | 30.1° | 179.8° |
| H31 | N1 | C2 | N11 | 150.0° | 0.5° |
| C2 | N3 | C4 | O5 | 180.0° | 180.0° |
| C2 | N3 | C4 | C6 | 0.0° | 0.1° |
| N3 | C2 | N11 | C10 | 0.0° | 0.6° |
| N11 | C2 | N3 | C4 | 0.0° | 0.4° |
| C2 | N11 | C10 | C6 | 0.0° | 0.5° |
| C2 | N11 | C10 | N9 | 180.0° | 179.8° |
| N3 | C4 | O5 | C6 | 179.9° | 180.0° |
| N3 | C4 | O5 | H32 | 0.0° | 90.0° |
| N3 | C4 | C6 | N7 | 180.0° | 180.0° |
| N3 | C4 | C6 | C10 | 0.0° | 0.0° |
| O5 | C4 | C6 | N7 | 0.0° | 0.0° |
| O5 | C4 | C6 | C10 | 180.0° | 180.0° |
| C6 | C4 | O5 | H32 | 180.0° | 90.0° |
| C4 | C6 | N7 | C10 | 180.0° | 180.0° |
| C4 | C6 | N7 | N8 | 180.0° | 180.0° |
| C4 | C6 | C10 | N9 | 180.0° | 180.0° |
| C4 | C6 | C10 | N11 | 0.0° | 0.2° |
| C6 | N7 | N8 | N9 | 0.0° | 0.1° |
| C6 | N7 | N8 | C12 | 180.0° | 180.0° |
| N7 | C6 | C10 | N9 | 0.0° | 0.0° |
| N7 | C6 | C10 | N11 | 180.0° | 179.8° |
| C10 | C6 | N7 | N8 | 0.0° | 0.1° |
| C6 | C10 | N9 | N8 | 0.0° | 0.1° |
| C6 | C10 | N9 | N11 | 180.0° | 179.7° |
| N7 | N8 | N9 | C12 | 180.0° | 179.9° |
| N7 | N8 | N9 | C10 | 0.0° | 0.1° |
| N7 | N8 | C12 | C13 | 62.9° | 0.0° |
| N7 | N8 | C12 | C17 | 117.0° | 179.8° |
| N8 | N9 | C10 | N11 | 180.0° | 179.7° |
| N9 | N8 | C12 | C13 | 117.1° | 179.9° |
| N9 | N8 | C12 | C17 | 63.0° | 0.4° |
| C12 | N8 | N9 | C10 | 180.0° | 180.0° |
| N8 | C12 | C13 | C17 | 180.0° | 179.8° |
| N8 | C12 | C13 | C14 | 180.0° | 179.9° |
| N8 | C12 | C13 | H34 | 0.0° | 0.0° |
| N8 | C12 | C17 | C16 | 179.9° | 179.8° |
| N8 | C12 | C17 | H35 | 0.0° | 0.3° |
| C12 | C13 | C14 | H34 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H33 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C13 | C12 | C17 | H35 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.0° | 0.2° |
| C17 | C12 | C13 | H34 | 180.0° | 179.8° |
| C12 | C17 | C16 | C15 | 0.1° | 0.5° |
| C12 | C17 | C16 | H35 | 179.9° | 179.5° |
| C12 | C17 | C16 | C18 | 180.0° | 179.7° |
| C13 | C14 | C15 | H33 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H36 | 180.0° | 180.0° |
| H34 | C13 | C14 | C15 | 180.0° | 180.0° |
| H34 | C13 | C14 | H33 | 0.0° | 0.0° |
| C14 | C15 | C16 | H36 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.2° |
| C14 | C15 | C16 | C18 | 180.0° | 180.0° |
| H33 | C14 | C15 | C16 | 180.0° | 180.0° |
| H33 | C14 | C15 | H36 | 0.0° | 0.0° |
| C15 | C16 | C17 | C18 | 179.9° | 179.8° |
| C15 | C16 | C17 | H35 | 180.0° | 180.0° |
| C15 | C16 | C18 | O19 | 10.2° | 180.0° |
| C15 | C16 | C18 | N20 | 169.8° | 0.1° |
| H36 | C15 | C16 | C17 | 180.0° | 179.8° |
| H36 | C15 | C16 | C18 | 0.1° | 0.0° |
| C17 | C16 | C18 | O19 | 169.9° | 0.2° |
| C17 | C16 | C18 | N20 | 10.1° | 179.7° |
| C18 | C16 | C17 | H35 | 0.1° | 0.2° |
| C16 | C18 | O19 | N20 | 180.0° | 179.9° |
| C16 | C18 | N20 | C21 | 176.8° | 180.0° |
| C16 | C18 | N20 | H37 | 3.2° | 0.0° |
| O19 | C18 | N20 | C21 | 3.2° | 0.0° |
| O19 | C18 | N20 | H37 | 176.8° | 180.0° |
| C18 | N20 | C21 | H37 | 180.0° | 180.0° |
| C18 | N20 | C21 | C22 | 54.1° | 180.0° |
| C18 | N20 | C21 | H38 | 65.9° | 60.0° |
| C18 | N20 | C21 | H39 | 174.1° | 60.0° |
| N20 | C21 | C22 | H38 | 120.0° | 120.0° |
| N20 | C21 | C22 | H39 | 120.0° | 120.0° |
| N20 | C21 | H38 | H39 | 120.0° | 120.0° |
| N20 | C21 | C22 | C23 | 121.8° | 90.3° |
| N20 | C21 | C22 | C29 | 58.2° | 90.0° |
| H37 | N20 | C21 | C22 | 125.9° | 0.0° |
| H37 | N20 | C21 | H38 | 114.1° | 120.1° |
| H37 | N20 | C21 | H39 | 5.9° | 120.0° |
| C22 | C21 | H38 | H39 | 120.0° | 120.0° |
| C21 | C22 | C23 | C29 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 179.9° | 179.7° |
| C21 | C22 | C23 | H42 | 0.0° | 0.2° |
| C21 | C22 | C29 | C27 | 179.9° | 180.0° |
| C21 | C22 | C29 | H40 | 0.1° | 0.0° |
| H38 | C21 | C22 | C23 | 1.8° | 29.8° |
| H38 | C21 | C22 | C29 | 178.2° | 150.0° |
| H39 | C21 | C22 | C23 | 118.2° | 149.7° |
| H39 | C21 | C22 | C29 | 61.8° | 30.0° |
| C22 | C23 | C24 | H42 | 179.9° | 179.5° |
| C22 | C23 | C24 | CL1 | 180.0° | 179.8° |
| C22 | C23 | C24 | C26 | 0.1° | 0.6° |
| C23 | C22 | C29 | C27 | 0.0° | 0.3° |
| C23 | C22 | C29 | H40 | 179.9° | 179.7° |
| C29 | C22 | C23 | C24 | 0.1° | 0.5° |
| C29 | C22 | C23 | H42 | 180.0° | 180.0° |
| C22 | C29 | C27 | C26 | 0.0° | 0.0° |
| C22 | C29 | C27 | CL2 | 180.0° | 180.0° |
| C22 | C29 | C27 | H40 | 179.9° | 180.0° |
| C23 | C24 | CL1 | C26 | 179.9° | 179.6° |
| C23 | C24 | C26 | C27 | 0.1° | 0.4° |
| C23 | C24 | C26 | H41 | 179.9° | 179.8° |
| H42 | C23 | C24 | CL1 | 0.1° | 0.3° |
| H42 | C23 | C24 | C26 | 180.0° | 179.9° |
| CL1 | C24 | C26 | C27 | 180.0° | 180.0° |
| CL1 | C24 | C26 | H41 | 0.0° | 0.1° |
| C24 | C26 | C27 | H41 | 180.0° | 179.9° |
| C24 | C26 | C27 | CL2 | 180.0° | 180.0° |
| C24 | C26 | C27 | C29 | 0.1° | 0.1° |
| C26 | C27 | CL2 | C29 | 180.0° | 180.0° |
| C26 | C27 | C29 | H40 | 179.9° | 180.0° |
| H41 | C26 | C27 | CL2 | 0.1° | 0.1° |
| H41 | C26 | C27 | C29 | 179.9° | 179.9° |
| CL2 | C27 | C29 | H40 | 0.1° | 0.0° |
