IFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.57Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C19 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N3 | sing | 1.35Å | 1.32Å | |
| C19 | C14 | sing | 1.51Å | 1.49Å | |
| O4 | N3 | sing | 1.42Å | 1.39Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | O1 | sing | 1.43Å | 1.41Å | |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C7 | O1 | sing | 1.36Å | 1.37Å | |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C13 | doub | 1.21Å | 1.22Å | |
| C9 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.40Å | 1.42Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| N1 | N4 | sing | 1.29Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N5 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 109.5° | 109.5° |
| C17 | C16 | C18 | 106.9° | 109.5° |
| C17 | C16 | H19 | 109.7° | 109.5° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| C15 | C16 | C18 | 110.5° | 109.5° |
| C16 | C15 | C14 | 116.0° | 109.4° |
| C16 | C15 | H17 | 107.8° | 109.4° |
| C16 | C15 | H18 | 107.8° | 109.5° |
| C15 | C16 | H19 | 110.2° | 109.4° |
| C18 | C16 | H19 | 110.1° | 109.5° |
| C16 | C18 | H25 | 109.5° | 109.5° |
| C16 | C18 | H24 | 109.4° | 109.5° |
| C16 | C18 | H23 | 109.4° | 109.4° |
| C6 | C5 | C4 | 120.3° | 120.2° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H6 | 119.8° | 119.9° |
| C5 | C6 | H7 | 120.2° | 119.9° |
| C5 | C4 | C3 | 120.4° | 120.2° |
| C4 | C5 | H6 | 119.8° | 119.9° |
| C5 | C4 | H5 | 119.8° | 119.9° |
| O3 | C19 | N3 | 123.5° | 120.1° |
| O3 | C19 | C14 | 123.2° | 120.0° |
| C6 | C7 | O1 | 124.5° | 120.1° |
| C6 | C7 | C2 | 120.5° | 119.8° |
| C7 | C6 | H7 | 120.2° | 120.1° |
| C15 | C14 | C19 | 108.6° | 109.5° |
| C15 | C14 | C13 | 112.0° | 109.4° |
| C15 | C14 | H16 | 108.1° | 109.5° |
| C14 | C15 | H17 | 107.8° | 109.5° |
| C14 | C15 | H18 | 107.8° | 109.5° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H5 | 119.8° | 119.9° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| N3 | C19 | C14 | 113.1° | 120.0° |
| C19 | N3 | O4 | 118.6° | 120.0° |
| C19 | N3 | H26 | 120.7° | 120.0° |
| C19 | C14 | C13 | 110.6° | 109.5° |
| C19 | C14 | H16 | 108.8° | 109.5° |
| O4 | N3 | H26 | 120.7° | 120.0° |
| N3 | O4 | H27 | 109.5° | 114.0° |
| C9 | C8 | O1 | 110.2° | 109.5° |
| C8 | C9 | C10 | 130.6° | 126.8° |
| C8 | C9 | N5 | 121.6° | 126.8° |
| C9 | C8 | H9 | 109.3° | 109.4° |
| C9 | C8 | H8 | 109.3° | 109.5° |
| C8 | O1 | C7 | 114.9° | 117.0° |
| O1 | C8 | H9 | 109.3° | 109.4° |
| O1 | C8 | H8 | 109.3° | 109.5° |
| C9 | C10 | N1 | 104.5° | 106.2° |
| C10 | C9 | N5 | 107.7° | 106.5° |
| C9 | C10 | H10 | 127.7° | 126.9° |
| C10 | N1 | C11 | 129.1° | 125.9° |
| C10 | N1 | N4 | 111.9° | 108.3° |
| N1 | C10 | H10 | 127.7° | 126.9° |
| C14 | C13 | O2 | 121.6° | 120.0° |
| C14 | C13 | N2 | 115.7° | 120.0° |
| C13 | C14 | H16 | 108.6° | 109.5° |
| O1 | C7 | C2 | 115.0° | 120.1° |
| C7 | C2 | C3 | 118.8° | 119.8° |
| C7 | C2 | N | 116.8° | 120.1° |
| O2 | C13 | N2 | 122.6° | 120.0° |
| C9 | N5 | N4 | 110.5° | 108.9° |
| C3 | C2 | N | 124.1° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C13 | N2 | C12 | 123.3° | 120.0° |
| C13 | N2 | H15 | 118.3° | 120.0° |
| C2 | N | C1 | 125.7° | 120.0° |
| C2 | N | H3 | 117.1° | 120.0° |
| C11 | N1 | N4 | 118.9° | 125.9° |
| N1 | C11 | C12 | 111.9° | 109.5° |
| N1 | C11 | H12 | 108.9° | 109.5° |
| N1 | C11 | H11 | 108.8° | 109.5° |
| N1 | N4 | N5 | 105.3° | 110.2° |
| C11 | C12 | N2 | 113.7° | 109.5° |
| C12 | C11 | H12 | 108.9° | 109.4° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C11 | C12 | H14 | 108.4° | 109.5° |
| C11 | C12 | H13 | 108.4° | 109.4° |
| C12 | N2 | H15 | 118.4° | 120.0° |
| N2 | C12 | H14 | 108.4° | 109.5° |
| N2 | C12 | H13 | 108.4° | 109.5° |
| N | C1 | O | 123.2° | 120.0° |
| N | C1 | C | 114.8° | 120.0° |
| C1 | N | H3 | 117.2° | 120.0° |
| O | C1 | C | 121.7° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| H9 | C8 | H8 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.5° | 109.6° |
| H14 | C12 | H13 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H21 | C17 | H20 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H20 | C17 | H22 | 109.5° | 109.4° |
| H25 | C18 | H24 | 109.5° | 109.5° |
| H25 | C18 | H23 | 109.5° | 109.4° |
| H24 | C18 | H23 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | C18 | 117.5° | 120.0° |
| C17 | C16 | C15 | H19 | 120.7° | 120.0° |
| C17 | C16 | C18 | H19 | 119.0° | 120.0° |
| C17 | C16 | C15 | C14 | 179.5° | 65.0° |
| C17 | C16 | C15 | H17 | 58.5° | 55.0° |
| C17 | C16 | C15 | H18 | 59.6° | 175.0° |
| C16 | C17 | H21 | H20 | 120.0° | 120.1° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| C16 | C17 | H20 | H22 | 120.0° | 120.0° |
| C17 | C16 | C18 | H25 | 180.0° | 180.0° |
| C17 | C16 | C18 | H24 | 60.0° | 60.0° |
| C17 | C16 | C18 | H23 | 60.0° | 60.0° |
| C15 | C16 | C18 | H19 | 121.9° | 120.0° |
| C16 | C15 | C14 | H17 | 120.9° | 119.9° |
| C16 | C15 | C14 | H18 | 120.9° | 120.0° |
| C16 | C15 | C14 | C19 | 50.7° | 65.0° |
| C16 | C15 | C14 | C13 | 173.2° | 175.0° |
| C16 | C15 | C14 | H16 | 67.1° | 55.1° |
| C16 | C15 | H17 | H18 | 117.0° | 120.0° |
| C15 | C16 | C17 | H21 | 180.0° | 60.0° |
| C15 | C16 | C17 | H20 | 60.0° | 180.0° |
| C15 | C16 | C17 | H22 | 60.0° | 60.0° |
| C15 | C16 | C18 | H25 | 60.9° | 60.0° |
| C15 | C16 | C18 | H24 | 59.1° | 180.0° |
| C15 | C16 | C18 | H23 | 179.1° | 59.9° |
| C18 | C16 | C15 | C14 | 63.1° | 175.0° |
| C18 | C16 | C15 | H17 | 176.0° | 65.0° |
| C18 | C16 | C15 | H18 | 57.9° | 55.0° |
| C18 | C16 | C17 | H21 | 60.3° | 60.0° |
| C18 | C16 | C17 | H20 | 59.7° | 60.0° |
| C18 | C16 | C17 | H22 | 179.7° | 180.0° |
| C16 | C18 | H25 | H24 | 120.0° | 120.0° |
| C16 | C18 | H25 | H23 | 120.0° | 119.9° |
| C16 | C18 | H24 | H23 | 120.0° | 120.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.3° |
| C5 | C6 | C7 | O1 | 178.0° | 180.0° |
| C5 | C6 | C7 | C2 | 2.9° | 0.2° |
| C6 | C5 | C4 | H5 | 178.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.1° |
| C5 | C4 | C3 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.4° | 0.3° |
| C4 | C5 | C6 | H7 | 179.1° | 180.0° |
| C5 | C4 | C3 | H4 | 178.6° | 180.0° |
| O3 | C19 | C14 | C15 | 55.5° | 35.0° |
| O3 | C19 | N3 | C14 | 175.6° | 180.0° |
| O3 | C19 | N3 | O4 | 13.2° | 5.0° |
| O3 | C19 | C14 | C13 | 67.8° | 84.9° |
| O3 | C19 | N3 | H26 | 166.8° | 175.0° |
| O3 | C19 | C14 | H16 | 173.0° | 155.0° |
| C6 | C7 | O1 | C8 | 29.1° | 0.2° |
| C6 | C7 | O1 | C2 | 179.1° | 179.8° |
| C6 | C7 | C2 | C3 | 2.7° | 0.2° |
| C6 | C7 | C2 | N | 172.3° | 179.8° |
| C7 | C6 | C5 | H6 | 179.1° | 180.0° |
| C15 | C14 | C19 | N3 | 120.2° | 145.0° |
| C15 | C14 | C19 | C13 | 123.3° | 119.9° |
| C15 | C14 | C19 | H16 | 117.5° | 120.0° |
| C15 | C14 | C13 | H16 | 119.4° | 120.0° |
| C15 | C14 | C13 | O2 | 2.0° | 120.0° |
| C15 | C14 | C13 | N2 | 179.4° | 60.0° |
| C14 | C15 | H17 | H18 | 117.0° | 120.1° |
| C14 | C15 | C16 | H19 | 58.8° | 55.0° |
| C4 | C3 | C2 | C7 | 0.6° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | N | 174.0° | 180.0° |
| C3 | C4 | C5 | H6 | 178.8° | 179.8° |
| C19 | N3 | O4 | H26 | 180.0° | 180.0° |
| N3 | C19 | C14 | C13 | 116.5° | 95.1° |
| C19 | N3 | O4 | H27 | 6.0° | 180.0° |
| N3 | C19 | C14 | H16 | 2.7° | 24.9° |
| C14 | C19 | N3 | O4 | 171.2° | 175.0° |
| C19 | C14 | C13 | H16 | 119.3° | 120.0° |
| C19 | C14 | C13 | O2 | 119.3° | 0.0° |
| C19 | C14 | C13 | N2 | 58.1° | 180.0° |
| C14 | C19 | N3 | H26 | 8.8° | 5.0° |
| C19 | C14 | C15 | H17 | 70.2° | 175.1° |
| C19 | C14 | C15 | H18 | 171.6° | 55.0° |
| C9 | C8 | O1 | H9 | 120.1° | 119.9° |
| C9 | C8 | O1 | H8 | 120.1° | 120.1° |
| C8 | C9 | C10 | N5 | 179.4° | 179.9° |
| C8 | C9 | C10 | N1 | 180.0° | 179.9° |
| C9 | C8 | O1 | C7 | 177.9° | 180.0° |
| C8 | C9 | N5 | N4 | 179.2° | 179.9° |
| C9 | C8 | H9 | H8 | 119.7° | 120.0° |
| C8 | C9 | C10 | H10 | 0.0° | 0.1° |
| O1 | C8 | C9 | C10 | 130.2° | 0.1° |
| C8 | O1 | C7 | C2 | 150.0° | 180.0° |
| O1 | C8 | C9 | N5 | 49.2° | 180.0° |
| O1 | C8 | H9 | H8 | 119.6° | 120.0° |
| C9 | C10 | N1 | H10 | 180.0° | 179.9° |
| C9 | C10 | N1 | C11 | 174.6° | 180.0° |
| C9 | C10 | N1 | N4 | 1.1° | 0.2° |
| C10 | C9 | N5 | N4 | 0.3° | 0.0° |
| C10 | C9 | C8 | H9 | 10.1° | 120.0° |
| C10 | C9 | C8 | H8 | 109.7° | 120.0° |
| N1 | C10 | C9 | N5 | 0.5° | 0.1° |
| C10 | N1 | C11 | N4 | 175.5° | 179.8° |
| C10 | N1 | C11 | C12 | 99.4° | 124.8° |
| C10 | N1 | N4 | N5 | 1.3° | 0.3° |
| C10 | N1 | C11 | H12 | 140.2° | 115.3° |
| C10 | N1 | C11 | H11 | 20.9° | 4.8° |
| C14 | C13 | O2 | N2 | 177.2° | 180.0° |
| C14 | C13 | N2 | C12 | 169.3° | 180.0° |
| C14 | C13 | N2 | H15 | 10.8° | 0.0° |
| C13 | C14 | C15 | H17 | 52.3° | 55.1° |
| C13 | C14 | C15 | H18 | 65.9° | 65.0° |
| O1 | C7 | C2 | C3 | 178.1° | 180.0° |
| O1 | C7 | C2 | N | 6.9° | 0.0° |
| C7 | O1 | C8 | H9 | 62.0° | 60.0° |
| C7 | O1 | C8 | H8 | 57.7° | 60.0° |
| O1 | C7 | C6 | H7 | 2.0° | 0.0° |
| C7 | C2 | C3 | N | 174.6° | 180.0° |
| C7 | C2 | N | C1 | 177.5° | 146.2° |
| C2 | C7 | C6 | H7 | 177.1° | 179.8° |
| C7 | C2 | C3 | H4 | 179.4° | 179.7° |
| C7 | C2 | N | H3 | 2.6° | 33.7° |
| O2 | C13 | N2 | C12 | 8.1° | 0.0° |
| O2 | C13 | N2 | H15 | 171.9° | 180.0° |
| O2 | C13 | C14 | H16 | 121.4° | 120.0° |
| C9 | N5 | N4 | N1 | 0.9° | 0.2° |
| N5 | C9 | C8 | H9 | 169.3° | 60.1° |
| N5 | C9 | C8 | H8 | 70.9° | 59.9° |
| N5 | C9 | C10 | H10 | 179.5° | 180.0° |
| C3 | C2 | N | C1 | 2.8° | 33.7° |
| C2 | C3 | C4 | H5 | 178.6° | 180.0° |
| C3 | C2 | N | H3 | 177.2° | 146.3° |
| C13 | N2 | C12 | C11 | 77.1° | 180.0° |
| C13 | N2 | C12 | H15 | 180.0° | 180.0° |
| C13 | N2 | C12 | H14 | 162.3° | 60.0° |
| C13 | N2 | C12 | H13 | 43.5° | 60.0° |
| N2 | C13 | C14 | H16 | 61.2° | 59.9° |
| C2 | N | C1 | H3 | 180.0° | 180.0° |
| C2 | N | C1 | O | 2.4° | 5.2° |
| C2 | N | C1 | C | 177.1° | 174.9° |
| N | C2 | C3 | H4 | 6.0° | 0.3° |
| N1 | C11 | C12 | H12 | 120.4° | 120.0° |
| N1 | C11 | C12 | H11 | 120.3° | 120.0° |
| C11 | N1 | N4 | N5 | 174.9° | 179.9° |
| N1 | C11 | C12 | N2 | 70.3° | 180.0° |
| C11 | N1 | C10 | H10 | 5.4° | 0.1° |
| N1 | C11 | H12 | H11 | 118.9° | 120.0° |
| N1 | C11 | C12 | H14 | 50.3° | 59.9° |
| N1 | C11 | C12 | H13 | 169.1° | 60.0° |
| N4 | N1 | C11 | C12 | 85.1° | 55.0° |
| N4 | N1 | C10 | H10 | 178.9° | 179.9° |
| N4 | N1 | C11 | H12 | 35.3° | 64.9° |
| N4 | N1 | C11 | H11 | 154.5° | 175.0° |
| C11 | C12 | N2 | H14 | 120.6° | 120.0° |
| C11 | C12 | N2 | H13 | 120.7° | 120.0° |
| C11 | C12 | N2 | H15 | 102.9° | 0.0° |
| C12 | C11 | H12 | H11 | 118.9° | 120.0° |
| C11 | C12 | H14 | H13 | 118.1° | 119.9° |
| N2 | C12 | C11 | H12 | 169.4° | 60.1° |
| N2 | C12 | C11 | H11 | 50.1° | 60.0° |
| N2 | C12 | H14 | H13 | 118.0° | 120.0° |
| N | C1 | O | C | 174.4° | 179.9° |
| N | C1 | C | H | 174.8° | 0.1° |
| N | C1 | C | H2 | 65.2° | 119.9° |
| N | C1 | C | H1 | 54.8° | 120.0° |
| O | C1 | N | H3 | 177.6° | 174.8° |
| O | C1 | C | H | 0.0° | 180.0° |
| O | C1 | C | H2 | 120.0° | 59.9° |
| O | C1 | C | H1 | 120.0° | 60.1° |
| C | C1 | N | H3 | 2.9° | 5.1° |
| C1 | C | H | H2 | 120.0° | 120.1° |
| C1 | C | H | H1 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| H15 | N2 | C12 | H14 | 17.7° | 120.0° |
| H15 | N2 | C12 | H13 | 136.5° | 120.0° |
| H6 | C5 | C6 | H7 | 0.9° | 0.0° |
| H6 | C5 | C4 | H5 | 1.3° | 0.0° |
| H26 | N3 | O4 | H27 | 174.0° | 0.0° |
| H5 | C4 | C3 | H4 | 1.4° | 0.3° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H12 | C11 | C12 | H14 | 70.0° | 60.0° |
| H12 | C11 | C12 | H13 | 48.7° | 179.9° |
| H11 | C11 | C12 | H14 | 170.7° | 179.9° |
| H11 | C11 | C12 | H13 | 70.6° | 60.0° |
| H16 | C14 | C15 | H17 | 171.9° | 64.9° |
| H16 | C14 | C15 | H18 | 53.8° | 175.0° |
| H17 | C15 | C16 | H19 | 62.2° | 175.1° |
| H18 | C15 | C16 | H19 | 179.7° | 64.9° |
| H19 | C16 | C17 | H21 | 59.0° | 179.9° |
| H19 | C16 | C17 | H20 | 179.0° | 60.0° |
| H19 | C16 | C17 | H22 | 61.0° | 60.0° |
| H19 | C16 | C18 | H25 | 61.0° | 60.0° |
| H19 | C16 | C18 | H24 | 179.0° | 60.0° |
| H19 | C16 | C18 | H23 | 59.0° | 179.9° |
| H21 | C17 | H20 | H22 | 120.0° | 119.9° |
| H25 | C18 | H24 | H23 | 120.0° | 120.0° |
