P37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.24Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.55Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | F2 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C17 | sing | 1.46Å | 1.40Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | |
| C15 | O2 | doub | 1.22Å | 1.23Å | |
| C15 | N4 | sing | 1.34Å | 1.41Å | |
| C17 | N5 | sing | 1.38Å | 1.34Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C23 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N5 | sing | 1.40Å | 1.34Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | C18 | sing | 1.47Å | 1.49Å | |
| N4 | C12 | sing | 1.37Å | 1.42Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C12 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | C11 | sing | 1.40Å | 1.33Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1 | 123.2° | 120.0° |
| C2 | N1 | HN1 | 118.4° | 120.0° |
| N1 | C2 | C4 | 115.2° | 117.5° |
| N1 | C2 | C3 | 115.3° | 117.5° |
| N1 | C2 | H2 | 95.6° | 115.6° |
| C1 | N1 | HN1 | 118.4° | 120.0° |
| N1 | C1 | C5 | 115.7° | 120.0° |
| N1 | C1 | O1 | 123.8° | 120.0° |
| C14 | N3 | N2 | 109.4° | 109.3° |
| N3 | C14 | C13 | 108.1° | 108.2° |
| N3 | C14 | H14 | 125.9° | 125.9° |
| N3 | N2 | C12 | 111.7° | 108.3° |
| N3 | N2 | C11 | 124.0° | 125.8° |
| C3 | C4 | C2 | 60.1° | 60.0° |
| C3 | C4 | H4 | 130.9° | 117.5° |
| C3 | C4 | H4A | 136.0° | 117.5° |
| C4 | C3 | C2 | 60.1° | 60.0° |
| C4 | C3 | H3 | 130.9° | 117.5° |
| C4 | C3 | H3A | 136.0° | 117.5° |
| C2 | C4 | H4 | 130.9° | 117.5° |
| C2 | C4 | H4A | 136.0° | 117.5° |
| C4 | C2 | C3 | 59.9° | 60.0° |
| C4 | C2 | H2 | 135.3° | 117.5° |
| H4 | C4 | H4A | 74.8° | 115.6° |
| C20 | C5 | C21 | 119.3° | 119.8° |
| C20 | C5 | C1 | 119.2° | 120.1° |
| C5 | C20 | C19 | 120.8° | 119.8° |
| C5 | C20 | H20 | 119.6° | 120.1° |
| C21 | C5 | C1 | 121.5° | 120.1° |
| C5 | C21 | C22 | 120.2° | 120.0° |
| C5 | C21 | H21 | 119.9° | 120.0° |
| C5 | C1 | O1 | 120.4° | 120.0° |
| C7 | C6 | C11 | 120.8° | 119.9° |
| C7 | C6 | F1 | 118.8° | 120.1° |
| C6 | C7 | C8 | 119.3° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C11 | C6 | F1 | 120.4° | 120.0° |
| C6 | C11 | C10 | 120.1° | 119.9° |
| C6 | C11 | N2 | 116.5° | 120.0° |
| C8 | C7 | H7 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C7 | C8 | F2 | 118.2° | 119.9° |
| C9 | C8 | F2 | 121.4° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C8 | C9 | H9 | 119.7° | 119.9° |
| C11 | C10 | C9 | 118.9° | 120.0° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| C10 | C11 | N2 | 123.4° | 120.1° |
| C9 | C10 | H10 | 120.5° | 120.1° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C17 | C13 | C12 | 120.8° | 119.0° |
| C17 | C13 | C14 | 133.3° | 133.7° |
| C13 | C17 | N5 | 118.6° | 120.9° |
| C13 | C17 | C16 | 119.7° | 118.2° |
| C12 | C13 | C14 | 105.9° | 107.3° |
| C13 | C12 | N4 | 119.9° | 119.9° |
| C13 | C12 | N2 | 105.0° | 106.7° |
| C13 | C14 | H14 | 126.0° | 125.9° |
| C16 | C15 | O2 | 119.9° | 119.1° |
| C16 | C15 | N4 | 120.1° | 121.7° |
| C15 | C16 | C17 | 120.3° | 119.7° |
| C15 | C16 | H16 | 119.9° | 120.2° |
| O2 | C15 | N4 | 120.0° | 119.2° |
| C15 | N4 | C18 | 118.6° | 119.2° |
| C15 | N4 | C12 | 119.2° | 121.5° |
| N5 | C17 | C16 | 121.7° | 120.9° |
| C17 | N5 | C19 | 124.7° | 119.9° |
| C17 | N5 | H211 | 117.7° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.1° |
| C19 | C20 | H20 | 119.6° | 120.1° |
| C20 | C19 | C23 | 119.7° | 120.0° |
| C20 | C19 | N5 | 119.8° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.2° |
| C21 | C22 | H22 | 120.0° | 119.9° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C22 | C23 | C19 | 119.8° | 120.2° |
| C23 | C24 | H24 | 109.5° | 109.4° |
| C23 | C24 | H24A | 109.4° | 109.4° |
| C23 | C24 | H24B | 109.5° | 109.5° |
| C24 | C23 | C19 | 120.5° | 119.9° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| C2 | C3 | H3 | 130.8° | 117.5° |
| C2 | C3 | H3A | 136.0° | 117.5° |
| C3 | C2 | H2 | 135.1° | 117.5° |
| H3 | C3 | H3A | 74.8° | 115.5° |
| C23 | C19 | N5 | 120.5° | 119.9° |
| C19 | N5 | H211 | 117.6° | 120.0° |
| C18 | N4 | C12 | 122.2° | 119.2° |
| N4 | C18 | H18 | 109.5° | 109.5° |
| N4 | C18 | H18A | 109.5° | 109.5° |
| N4 | C18 | H18B | 109.5° | 109.4° |
| N4 | C12 | N2 | 135.2° | 133.3° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| C12 | N2 | C11 | 124.2° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C1 | HN1 | 180.0° | 179.8° |
| N1 | C2 | C3 | C4 | 105.6° | 107.5° |
| N1 | C2 | C4 | H2 | 128.8° | 144.9° |
| N1 | C2 | C4 | H4 | 14.1° | 0.0° |
| N1 | C2 | C4 | H4A | 127.4° | 145.1° |
| C2 | N1 | C1 | C5 | 179.4° | 180.0° |
| N1 | C2 | C3 | H2 | 128.9° | 145.1° |
| N1 | C2 | C3 | H3 | 134.4° | 145.0° |
| N1 | C2 | C3 | H3A | 21.1° | 0.0° |
| C2 | N1 | C1 | O1 | 0.5° | 0.0° |
| C1 | N1 | C2 | C4 | 67.4° | 155.0° |
| N1 | C1 | C5 | C20 | 177.8° | 180.0° |
| N1 | C1 | C5 | C21 | 3.2° | 0.2° |
| N1 | C1 | C5 | O1 | 179.0° | 180.0° |
| C1 | N1 | C2 | C3 | 134.3° | 136.4° |
| C1 | N1 | C2 | H2 | 79.2° | 9.4° |
| HN1 | N1 | C2 | C4 | 112.6° | 25.3° |
| HN1 | N1 | C1 | C5 | 0.6° | 0.2° |
| HN1 | N1 | C2 | C3 | 45.6° | 43.3° |
| HN1 | N1 | C2 | H2 | 100.8° | 170.9° |
| HN1 | N1 | C1 | O1 | 179.5° | 179.8° |
| N3 | C14 | C13 | C17 | 179.5° | 180.0° |
| N3 | C14 | C13 | C12 | 0.1° | 0.0° |
| N3 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | N3 | N2 | C12 | 1.4° | 0.1° |
| C14 | N3 | N2 | C11 | 177.6° | 180.0° |
| N3 | N2 | C11 | C6 | 92.5° | 88.6° |
| N3 | N2 | C11 | C10 | 88.0° | 91.4° |
| N3 | N2 | C12 | C13 | 1.4° | 0.1° |
| N2 | N3 | C14 | C13 | 0.7° | 0.1° |
| N3 | N2 | C12 | N4 | 179.4° | 180.0° |
| N3 | N2 | C12 | C11 | 176.2° | 179.9° |
| N2 | N3 | C14 | H14 | 179.2° | 179.9° |
| C3 | C4 | C2 | H4 | 120.0° | 107.5° |
| C3 | C4 | C2 | H4A | 126.7° | 107.4° |
| C3 | C4 | H4 | H4A | 138.5° | 145.6° |
| C4 | C3 | C2 | H3 | 120.0° | 107.5° |
| C4 | C3 | C2 | H3A | 126.7° | 107.5° |
| C4 | C3 | H3 | H3A | 138.6° | 145.7° |
| C3 | C4 | C2 | H2 | 125.3° | 107.6° |
| C2 | C4 | H4 | H4A | 138.6° | 145.8° |
| H4 | C4 | C3 | H3 | 120.0° | 145.0° |
| H4 | C4 | C3 | H3A | 6.7° | 0.0° |
| H4 | C4 | C2 | H2 | 114.7° | 145.0° |
| H4A | C4 | C3 | H3 | 6.8° | 0.0° |
| H4A | C4 | C3 | H3A | 106.5° | 145.0° |
| H4A | C4 | C2 | H2 | 1.4° | 0.1° |
| C20 | C5 | C21 | C1 | 179.0° | 179.8° |
| C5 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C5 | C21 | C22 | 0.4° | 0.1° |
| C20 | C5 | C21 | H21 | 179.6° | 180.0° |
| C20 | C5 | C1 | O1 | 3.2° | 0.0° |
| C5 | C20 | C19 | C23 | 0.3° | 0.0° |
| C5 | C20 | C19 | N5 | 179.7° | 180.0° |
| C21 | C5 | C20 | C19 | 0.6° | 0.0° |
| C21 | C5 | C20 | H20 | 179.3° | 180.0° |
| C5 | C21 | C22 | H21 | 180.0° | 179.9° |
| C5 | C21 | C22 | C23 | 0.2° | 0.1° |
| C5 | C21 | C22 | H22 | 179.8° | 180.0° |
| C21 | C5 | C1 | O1 | 175.7° | 179.8° |
| C1 | C5 | C20 | C19 | 179.6° | 179.7° |
| C1 | C5 | C20 | H20 | 0.4° | 0.2° |
| C1 | C5 | C21 | C22 | 179.3° | 179.7° |
| C1 | C5 | C21 | H21 | 0.7° | 0.2° |
| C7 | C6 | C11 | F1 | 179.7° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | F2 | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 0.0° | 0.1° |
| C7 | C6 | C11 | N2 | 179.6° | 180.0° |
| C11 | C6 | C7 | C8 | 0.1° | 0.0° |
| C11 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C11 | C10 | N2 | 179.5° | 179.9° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C6 | C11 | C10 | H10 | 179.9° | 180.0° |
| C6 | C11 | N2 | C12 | 83.2° | 91.5° |
| F1 | C6 | C7 | C8 | 179.8° | 179.7° |
| F1 | C6 | C7 | H7 | 0.1° | 0.2° |
| F1 | C6 | C11 | C10 | 179.7° | 179.7° |
| F1 | C6 | C11 | N2 | 0.1° | 0.2° |
| C7 | C8 | C9 | F2 | 179.7° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | F2 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| F2 | C8 | C9 | C10 | 179.9° | 180.0° |
| F2 | C8 | C9 | H9 | 0.1° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C11 | N2 | C12 | 96.3° | 88.4° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 179.6° | 180.0° |
| H10 | C10 | C11 | N2 | 0.4° | 0.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.0° |
| C17 | C13 | C12 | C14 | 179.5° | 180.0° |
| C13 | C17 | C16 | C15 | 0.4° | 0.0° |
| C13 | C17 | N5 | C16 | 179.6° | 179.9° |
| C13 | C17 | N5 | C19 | 172.9° | 59.9° |
| C13 | C17 | C16 | H16 | 179.6° | 180.0° |
| C17 | C13 | C12 | N4 | 0.3° | 0.0° |
| C17 | C13 | C12 | N2 | 179.6° | 180.0° |
| C17 | C13 | C14 | H14 | 0.5° | 0.0° |
| C13 | C17 | N5 | H211 | 7.0° | 120.1° |
| C13 | C12 | N4 | C15 | 0.0° | 0.0° |
| C12 | C13 | C17 | N5 | 179.9° | 180.0° |
| C12 | C13 | C17 | C16 | 0.5° | 0.0° |
| C13 | C12 | N4 | C18 | 179.9° | 180.0° |
| C13 | C12 | N4 | N2 | 179.1° | 179.9° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | N2 | C11 | 177.6° | 179.9° |
| C14 | C13 | C17 | N5 | 0.6° | 0.0° |
| C14 | C13 | C17 | C16 | 179.8° | 180.0° |
| C14 | C13 | C12 | N4 | 179.8° | 180.0° |
| C14 | C13 | C12 | N2 | 0.9° | 0.0° |
| C16 | C15 | O2 | N4 | 179.9° | 179.9° |
| C15 | C16 | C17 | N5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | N4 | C18 | 180.0° | 179.9° |
| C16 | C15 | N4 | C12 | 0.0° | 0.0° |
| O2 | C15 | C16 | C17 | 179.8° | 180.0° |
| O2 | C15 | C16 | H16 | 0.2° | 0.0° |
| O2 | C15 | N4 | C18 | 0.1° | 0.0° |
| O2 | C15 | N4 | C12 | 180.0° | 179.9° |
| N4 | C15 | C16 | C17 | 0.1° | 0.0° |
| N4 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | N4 | C18 | C12 | 180.0° | 179.9° |
| C15 | N4 | C18 | H18 | 69.3° | 1.1° |
| C15 | N4 | C18 | H18A | 170.7° | 121.2° |
| C15 | N4 | C18 | H18B | 50.7° | 118.8° |
| C15 | N4 | C12 | N2 | 179.1° | 180.0° |
| C17 | N5 | C19 | C20 | 79.9° | 6.1° |
| C17 | N5 | C19 | C23 | 100.7° | 174.0° |
| C17 | N5 | C19 | H211 | 180.0° | 179.9° |
| N5 | C17 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | N5 | C19 | 7.5° | 120.2° |
| C16 | C17 | N5 | H211 | 172.6° | 59.9° |
| C20 | C19 | C23 | C22 | 0.2° | 0.0° |
| C20 | C19 | C23 | C24 | 179.7° | 180.0° |
| C20 | C19 | C23 | N5 | 179.3° | 180.0° |
| C20 | C19 | N5 | H211 | 100.1° | 174.0° |
| H20 | C20 | C19 | C23 | 179.7° | 180.0° |
| H20 | C20 | C19 | N5 | 0.3° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 180.0° | 179.9° |
| C21 | C22 | C23 | C19 | 0.5° | 0.0° |
| H21 | C21 | C22 | C23 | 179.8° | 180.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| C22 | C23 | C24 | C19 | 179.5° | 179.9° |
| C22 | C23 | C24 | H24 | 57.5° | 90.0° |
| C22 | C23 | C24 | H24A | 62.5° | 150.0° |
| C22 | C23 | C24 | H24B | 177.5° | 30.0° |
| C22 | C23 | C19 | N5 | 179.1° | 180.0° |
| H22 | C22 | C23 | C24 | 0.1° | 0.0° |
| H22 | C22 | C23 | C19 | 179.5° | 180.0° |
| C23 | C24 | H24 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C23 | C19 | N5 | 0.4° | 0.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | C23 | C19 | 123.0° | 90.0° |
| H24A | C24 | C23 | C19 | 117.0° | 30.1° |
| H24B | C24 | C23 | C19 | 3.0° | 150.1° |
| C2 | C3 | H3 | H3A | 138.6° | 145.6° |
| H3 | C3 | C2 | H2 | 5.5° | 0.1° |
| H3A | C3 | C2 | H2 | 107.8° | 145.1° |
| C23 | C19 | N5 | H211 | 79.3° | 6.0° |
| N4 | C18 | H18 | H18A | 120.0° | 120.0° |
| N4 | C18 | H18 | H18B | 120.0° | 120.0° |
| N4 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | N4 | C12 | N2 | 0.9° | 0.1° |
| C12 | N4 | C18 | H18 | 110.7° | 178.8° |
| C12 | N4 | C18 | H18A | 9.3° | 58.8° |
| C12 | N4 | C18 | H18B | 129.3° | 61.2° |
| N4 | C12 | N2 | C11 | 3.2° | 0.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
