7KG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | C11 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C11 | N10 | sing | 1.46Å | 1.48Å | |
| C11 | C17 | sing | 1.53Å | 1.55Å | |
| N10 | C9 | sing | 1.39Å | 1.40Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C9 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N19 | sing | 1.47Å | 1.48Å | |
| F21 | C20 | sing | 1.35Å | 1.35Å | |
| N8 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C22 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C7 | C27 | doub | 1.41Å | 1.43Å | Aromatic |
| N6 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C27 | C25 | sing | 1.47Å | 1.48Å | |
| C23 | N24 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.47Å | |
| C25 | N24 | sing | 1.34Å | 1.33Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N19 | H17 | sing | 1.01Å | 1.00Å | |
| N19 | H18 | sing | 1.01Å | 1.00Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N24 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 111.3° | 109.5° |
| C14 | C13 | C11 | 109.7° | 109.5° |
| C14 | C13 | H2 | 109.4° | 109.4° |
| C14 | C13 | H3 | 109.4° | 109.5° |
| C13 | C14 | H13 | 109.0° | 109.5° |
| C13 | C14 | H14 | 109.0° | 109.5° |
| C14 | C15 | C16 | 111.4° | 109.4° |
| C14 | C15 | H4 | 109.0° | 109.4° |
| C14 | C15 | H5 | 109.0° | 109.5° |
| C15 | C14 | H13 | 109.0° | 109.5° |
| C15 | C14 | H14 | 109.0° | 109.5° |
| C13 | C11 | N10 | 111.4° | 109.5° |
| C13 | C11 | C17 | 111.4° | 109.5° |
| C11 | C13 | H2 | 109.4° | 109.5° |
| C11 | C13 | H3 | 109.4° | 109.5° |
| C13 | C11 | H12 | 107.7° | 109.5° |
| C15 | C16 | C17 | 111.3° | 109.5° |
| C16 | C15 | H4 | 109.0° | 109.5° |
| C16 | C15 | H5 | 109.0° | 109.5° |
| C15 | C16 | H15 | 109.0° | 109.5° |
| C15 | C16 | H16 | 109.0° | 109.4° |
| N10 | C11 | C17 | 109.9° | 109.5° |
| C11 | N10 | C9 | 120.8° | 120.0° |
| C11 | N10 | H11 | 106.6° | 120.0° |
| N10 | C11 | H12 | 108.5° | 109.5° |
| C11 | C17 | C16 | 109.6° | 109.5° |
| C11 | C17 | N19 | 111.4° | 109.5° |
| C11 | C17 | H6 | 108.1° | 109.5° |
| C17 | C11 | H12 | 107.7° | 109.5° |
| N10 | C9 | N8 | 121.1° | 119.6° |
| N10 | C9 | C20 | 120.3° | 119.6° |
| C9 | N10 | H11 | 106.6° | 120.0° |
| C16 | C17 | N19 | 110.8° | 109.5° |
| C16 | C17 | H6 | 108.0° | 109.5° |
| C17 | C16 | H15 | 109.0° | 109.5° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| N8 | C9 | C20 | 118.6° | 120.9° |
| C9 | N8 | C7 | 124.9° | 122.0° |
| C9 | C20 | F21 | 121.8° | 120.5° |
| C9 | C20 | C22 | 119.7° | 119.1° |
| N19 | C17 | H6 | 108.9° | 109.5° |
| C17 | N19 | H17 | 109.5° | 111.0° |
| C17 | N19 | H18 | 109.4° | 111.0° |
| F21 | C20 | C22 | 118.5° | 120.5° |
| N8 | C7 | C4 | 115.6° | 119.9° |
| N8 | C7 | C27 | 118.8° | 120.3° |
| C20 | C22 | C27 | 120.7° | 119.2° |
| C20 | C22 | C23 | 131.6° | 134.4° |
| N6 | C5 | C4 | 109.0° | 108.0° |
| C5 | N6 | N2 | 108.6° | 108.6° |
| N6 | C5 | H1 | 125.5° | 126.0° |
| C5 | C4 | C7 | 123.1° | 126.3° |
| C5 | C4 | C3 | 106.3° | 107.4° |
| C4 | C5 | H1 | 125.5° | 126.0° |
| C4 | C7 | C27 | 125.6° | 119.9° |
| C7 | C4 | C3 | 130.6° | 126.3° |
| C7 | C27 | C22 | 117.3° | 118.6° |
| C7 | C27 | C25 | 136.6° | 133.2° |
| N6 | N2 | C3 | 107.8° | 108.3° |
| N6 | N2 | C1 | 124.6° | 125.9° |
| C27 | C22 | C23 | 107.7° | 106.4° |
| C22 | C27 | C25 | 106.0° | 108.2° |
| C22 | C23 | N24 | 105.4° | 106.1° |
| C22 | C23 | H20 | 110.5° | 110.2° |
| C22 | C23 | H19 | 110.5° | 110.1° |
| C4 | C3 | N2 | 108.2° | 107.6° |
| C4 | C3 | H10 | 125.9° | 126.2° |
| C27 | C25 | N24 | 111.2° | 110.4° |
| C27 | C25 | O26 | 127.1° | 124.7° |
| C23 | N24 | C25 | 109.7° | 108.8° |
| N24 | C23 | H20 | 110.5° | 110.1° |
| N24 | C23 | H19 | 110.5° | 110.1° |
| C23 | N24 | H21 | 125.1° | 125.6° |
| C3 | N2 | C1 | 127.6° | 125.8° |
| N2 | C3 | H10 | 125.9° | 126.2° |
| N2 | C1 | H7 | 109.5° | 109.5° |
| N2 | C1 | H8 | 109.5° | 109.5° |
| N2 | C1 | H9 | 109.5° | 109.5° |
| N24 | C25 | O26 | 121.6° | 124.8° |
| C25 | N24 | H21 | 125.2° | 125.6° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H17 | N19 | H18 | 109.5° | 111.0° |
| H20 | C23 | H19 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H13 | 120.3° | 120.0° |
| C13 | C14 | C15 | H14 | 120.3° | 120.0° |
| C14 | C13 | C11 | H2 | 120.0° | 120.0° |
| C14 | C13 | C11 | H3 | 120.1° | 120.0° |
| C13 | C14 | C15 | C16 | 55.3° | 60.0° |
| C14 | C13 | C11 | N10 | 178.5° | 60.0° |
| C14 | C13 | C11 | C17 | 58.4° | 60.0° |
| C14 | C13 | H2 | H3 | 119.9° | 120.0° |
| C13 | C14 | C15 | H4 | 65.0° | 180.0° |
| C13 | C14 | C15 | H5 | 175.6° | 60.0° |
| C14 | C13 | C11 | H12 | 59.6° | 180.0° |
| C13 | C14 | H13 | H14 | 119.2° | 120.0° |
| C15 | C14 | C13 | C11 | 56.4° | 60.0° |
| C14 | C15 | C16 | H4 | 120.3° | 119.9° |
| C14 | C15 | C16 | H5 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 55.2° | 60.1° |
| C15 | C14 | C13 | H2 | 176.4° | 180.0° |
| C15 | C14 | C13 | H3 | 63.7° | 60.0° |
| C14 | C15 | H4 | H5 | 119.1° | 120.0° |
| C15 | C14 | H13 | H14 | 119.2° | 120.0° |
| C14 | C15 | C16 | H15 | 175.5° | 60.0° |
| C14 | C15 | C16 | H16 | 65.1° | 180.0° |
| C13 | C11 | N10 | C17 | 124.0° | 120.0° |
| C13 | C11 | N10 | H12 | 118.4° | 120.0° |
| C13 | C11 | C17 | H12 | 118.0° | 120.0° |
| C13 | C11 | N10 | C9 | 158.5° | 85.0° |
| C13 | C11 | C17 | C16 | 58.2° | 60.0° |
| C13 | C11 | C17 | N19 | 64.7° | 180.0° |
| C11 | C13 | H2 | H3 | 119.9° | 120.0° |
| C13 | C11 | C17 | H6 | 175.7° | 60.0° |
| C13 | C11 | N10 | H11 | 36.9° | 95.0° |
| C11 | C13 | C14 | H13 | 176.6° | 60.0° |
| C11 | C13 | C14 | H14 | 63.9° | 180.0° |
| C15 | C16 | C17 | C11 | 56.1° | 60.0° |
| C15 | C16 | C17 | H15 | 120.3° | 120.1° |
| C15 | C16 | C17 | H16 | 120.3° | 119.9° |
| C15 | C16 | C17 | N19 | 67.2° | 180.0° |
| C16 | C15 | H4 | H5 | 119.1° | 120.1° |
| C15 | C16 | C17 | H6 | 173.6° | 59.9° |
| C16 | C15 | C14 | H13 | 175.6° | 60.0° |
| C16 | C15 | C14 | H14 | 65.0° | 180.0° |
| C15 | C16 | H15 | H16 | 119.1° | 119.9° |
| N10 | C11 | C17 | H12 | 118.1° | 120.0° |
| C11 | N10 | C9 | H11 | 121.6° | 180.0° |
| N10 | C11 | C17 | C16 | 177.8° | 60.0° |
| C11 | N10 | C9 | N8 | 5.3° | 0.0° |
| C11 | N10 | C9 | C20 | 174.8° | 180.0° |
| N10 | C11 | C17 | N19 | 59.3° | 60.0° |
| N10 | C11 | C13 | H2 | 58.5° | 60.0° |
| N10 | C11 | C13 | H3 | 61.5° | 180.0° |
| N10 | C11 | C17 | H6 | 60.3° | 180.0° |
| C17 | C11 | N10 | C9 | 77.5° | 155.0° |
| C11 | C17 | C16 | N19 | 123.3° | 120.0° |
| C11 | C17 | C16 | H6 | 117.5° | 120.0° |
| C11 | C17 | N19 | H6 | 119.1° | 120.0° |
| C17 | C11 | C13 | H2 | 178.4° | 180.0° |
| C17 | C11 | C13 | H3 | 61.6° | 60.0° |
| C17 | C11 | N10 | H11 | 160.9° | 25.0° |
| C11 | C17 | C16 | H15 | 176.3° | 60.0° |
| C11 | C17 | C16 | H16 | 64.2° | 180.0° |
| C11 | C17 | N19 | H17 | 180.0° | 180.0° |
| C11 | C17 | N19 | H18 | 60.0° | 56.0° |
| N10 | C9 | N8 | C20 | 179.9° | 180.0° |
| N10 | C9 | C20 | F21 | 0.2° | 0.1° |
| N10 | C9 | N8 | C7 | 179.7° | 180.0° |
| N10 | C9 | C20 | C22 | 179.5° | 179.8° |
| C9 | N10 | C11 | H12 | 40.1° | 35.0° |
| C16 | C17 | N19 | H6 | 118.7° | 120.0° |
| C17 | C16 | C15 | H4 | 65.1° | 180.0° |
| C17 | C16 | C15 | H5 | 175.5° | 59.9° |
| C16 | C17 | C11 | H12 | 59.8° | 180.0° |
| C17 | C16 | H15 | H16 | 119.2° | 120.0° |
| C16 | C17 | N19 | H17 | 57.8° | 60.1° |
| C16 | C17 | N19 | H18 | 177.8° | 176.0° |
| N8 | C9 | C20 | F21 | 179.9° | 180.0° |
| N8 | C9 | C20 | C22 | 0.4° | 0.2° |
| C9 | N8 | C7 | C4 | 179.8° | 180.0° |
| C9 | N8 | C7 | C27 | 0.7° | 0.2° |
| N8 | C9 | N10 | H11 | 116.3° | 180.0° |
| C9 | C20 | F21 | C22 | 179.7° | 179.8° |
| C20 | C9 | N8 | C7 | 0.4° | 0.0° |
| C9 | C20 | C22 | C27 | 0.6° | 0.2° |
| C9 | C20 | C22 | C23 | 179.4° | 180.0° |
| C20 | C9 | N10 | H11 | 63.6° | 0.1° |
| N19 | C17 | C11 | H12 | 177.3° | 60.0° |
| N19 | C17 | C16 | H15 | 53.0° | 60.0° |
| N19 | C17 | C16 | H16 | 172.5° | 60.1° |
| C17 | N19 | H17 | H18 | 120.0° | 123.9° |
| F21 | C20 | C22 | C27 | 179.6° | 180.0° |
| F21 | C20 | C22 | C23 | 0.9° | 0.2° |
| N8 | C7 | C4 | C5 | 3.6° | 144.9° |
| N8 | C7 | C4 | C27 | 179.0° | 179.8° |
| N8 | C7 | C27 | C22 | 0.4° | 0.2° |
| N8 | C7 | C4 | C3 | 177.6° | 34.8° |
| N8 | C7 | C27 | C25 | 178.5° | 179.8° |
| C20 | C22 | C27 | C7 | 0.2° | 0.1° |
| C20 | C22 | C27 | C23 | 179.0° | 179.9° |
| C20 | C22 | C27 | C25 | 178.4° | 180.0° |
| C20 | C22 | C23 | N24 | 177.6° | 180.0° |
| C20 | C22 | C23 | H20 | 63.0° | 60.9° |
| C20 | C22 | C23 | H19 | 58.2° | 60.8° |
| N6 | C5 | C4 | H1 | 180.0° | 180.0° |
| N6 | C5 | C4 | C7 | 179.1° | 179.7° |
| N6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | N6 | N2 | C3 | 0.4° | 0.0° |
| C5 | N6 | N2 | C1 | 179.9° | 180.0° |
| C5 | C4 | C7 | C3 | 178.8° | 179.7° |
| C5 | C4 | C7 | C27 | 175.4° | 35.3° |
| C4 | C5 | N6 | N2 | 0.2° | 0.0° |
| C5 | C4 | C3 | N2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H10 | 179.7° | 180.0° |
| C4 | C7 | C27 | C22 | 179.3° | 180.0° |
| C4 | C7 | C27 | C25 | 2.6° | 0.0° |
| C7 | C4 | C3 | N2 | 179.3° | 179.7° |
| C7 | C4 | C5 | H1 | 0.8° | 0.2° |
| C7 | C4 | C3 | H10 | 0.7° | 0.3° |
| C7 | C27 | C22 | C25 | 178.6° | 180.0° |
| C7 | C27 | C22 | C23 | 179.2° | 179.8° |
| C27 | C7 | C4 | C3 | 3.5° | 145.0° |
| C7 | C27 | C25 | N24 | 177.9° | 179.9° |
| C7 | C27 | C25 | O26 | 0.1° | 0.1° |
| N6 | N2 | C3 | C4 | 0.4° | 0.0° |
| N6 | N2 | C3 | C1 | 179.5° | 179.9° |
| N2 | N6 | C5 | H1 | 179.8° | 180.0° |
| N6 | N2 | C1 | H7 | 0.0° | 90.0° |
| N6 | N2 | C1 | H8 | 120.0° | 30.0° |
| N6 | N2 | C1 | H9 | 120.0° | 150.0° |
| N6 | N2 | C3 | H10 | 179.6° | 180.0° |
| C27 | C22 | C23 | N24 | 1.2° | 0.2° |
| C22 | C27 | C25 | N24 | 0.3° | 0.1° |
| C22 | C27 | C25 | O26 | 178.1° | 179.9° |
| C27 | C22 | C23 | H20 | 118.1° | 119.0° |
| C27 | C22 | C23 | H19 | 120.6° | 119.3° |
| C23 | C22 | C27 | C25 | 0.6° | 0.2° |
| C22 | C23 | N24 | H20 | 119.3° | 119.2° |
| C22 | C23 | N24 | H19 | 119.4° | 119.2° |
| C22 | C23 | N24 | C25 | 1.4° | 0.1° |
| C22 | C23 | H20 | H19 | 121.9° | 121.7° |
| C22 | C23 | N24 | H21 | 178.6° | 180.0° |
| C4 | C3 | N2 | H10 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C27 | C25 | N24 | C23 | 1.1° | 0.0° |
| C27 | C25 | N24 | O26 | 177.9° | 180.0° |
| C27 | C25 | N24 | H21 | 178.9° | 179.9° |
| C23 | N24 | C25 | H21 | 180.0° | 179.9° |
| C23 | N24 | C25 | O26 | 179.0° | 180.0° |
| N24 | C23 | H20 | H19 | 121.9° | 121.6° |
| C3 | N2 | C1 | H7 | 179.4° | 90.1° |
| C3 | N2 | C1 | H8 | 59.4° | 150.0° |
| C3 | N2 | C1 | H9 | 60.6° | 30.0° |
| N2 | C1 | H7 | H8 | 120.0° | 120.0° |
| N2 | C1 | H7 | H9 | 120.0° | 120.1° |
| N2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C1 | N2 | C3 | H10 | 0.1° | 0.1° |
| C25 | N24 | C23 | H20 | 117.9° | 119.1° |
| C25 | N24 | C23 | H19 | 120.8° | 119.3° |
| O26 | C25 | N24 | H21 | 1.0° | 0.1° |
| H2 | C13 | C11 | H12 | 60.5° | 60.0° |
| H2 | C13 | C14 | H13 | 63.3° | 60.0° |
| H2 | C13 | C14 | H14 | 56.1° | 60.0° |
| H3 | C13 | C11 | H12 | 179.6° | 60.0° |
| H3 | C13 | C14 | H13 | 56.6° | 180.0° |
| H3 | C13 | C14 | H14 | 176.0° | 60.0° |
| H4 | C15 | C14 | H13 | 55.3° | 60.0° |
| H4 | C15 | C14 | H14 | 174.7° | 60.0° |
| H4 | C15 | C16 | H15 | 55.2° | 59.9° |
| H4 | C15 | C16 | H16 | 174.6° | 60.0° |
| H5 | C15 | C14 | H13 | 64.1° | 180.0° |
| H5 | C15 | C14 | H14 | 55.3° | 60.0° |
| H5 | C15 | C16 | H15 | 64.2° | 179.9° |
| H5 | C15 | C16 | H16 | 55.2° | 60.1° |
| H6 | C17 | C11 | H12 | 57.7° | 60.0° |
| H6 | C17 | C16 | H15 | 66.2° | 180.0° |
| H6 | C17 | C16 | H16 | 53.3° | 60.0° |
| H6 | C17 | N19 | H17 | 60.9° | 60.0° |
| H6 | C17 | N19 | H18 | 59.1° | 64.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H11 | N10 | C11 | H12 | 81.5° | 145.0° |
| H20 | C23 | N24 | H21 | 62.1° | 60.8° |
| H19 | C23 | N24 | H21 | 59.2° | 60.8° |
