NKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| N13 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| N13 | N12 | sing | 1.28Å | 1.36Å | Aromatic |
| C17 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| N12 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | C1H | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C1A | sing | 1.42Å | 1.40Å | Aromatic |
| C1H | N15 | sing | 1.31Å | 1.30Å | Aromatic |
| C16 | C1A | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | N1 | sing | 1.39Å | 1.38Å | |
| C1A | C1B | doub | 1.40Å | 1.41Å | Aromatic |
| C1I | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.46Å | 1.45Å | |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| N15 | C1C | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C1B | C1C | sing | 1.38Å | 1.38Å | Aromatic |
| C1C | N14 | sing | 1.39Å | 1.39Å | |
| C14 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C1L | sing | 1.38Å | 1.40Å | Aromatic |
| N14 | C1G | sing | 1.47Å | 1.49Å | |
| N14 | C1D | sing | 1.47Å | 1.49Å | |
| C12 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1G | C1F | sing | 1.53Å | 1.55Å | |
| C1D | C1E | sing | 1.53Å | 1.54Å | |
| C1F | O | sing | 1.43Å | 1.43Å | |
| C1L | C1K | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.44Å | |
| C1 | C1M | doub | 1.40Å | 1.39Å | Aromatic |
| C1E | O | sing | 1.43Å | 1.43Å | |
| C | N | trip | 1.14Å | 1.14Å | |
| C1K | C1M | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C1B | H9 | sing | 1.08Å | 1.08Å | |
| C1D | H10 | sing | 1.09Å | 1.10Å | |
| C1D | H11 | sing | 1.09Å | 1.10Å | |
| C1E | H12 | sing | 1.09Å | 1.10Å | |
| C1E | H13 | sing | 1.09Å | 1.10Å | |
| C1F | H14 | sing | 1.09Å | 1.10Å | |
| C1F | H15 | sing | 1.09Å | 1.10Å | |
| C1G | H16 | sing | 1.09Å | 1.10Å | |
| C1G | H17 | sing | 1.09Å | 1.10Å | |
| C1H | H18 | sing | 1.08Å | 1.08Å | |
| C1I | H19 | sing | 1.09Å | 1.10Å | |
| C1I | H20 | sing | 1.09Å | 1.10Å | |
| C1I | H21 | sing | 1.09Å | 1.10Å | |
| C1K | H22 | sing | 1.08Å | 1.08Å | |
| C1L | H23 | sing | 1.08Å | 1.08Å | |
| C1M | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N13 | 116.9° | 120.5° |
| C18 | C17 | C19 | 121.9° | 120.5° |
| C17 | C18 | H6 | 109.5° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.4° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C17 | N13 | N12 | 121.7° | 123.7° |
| N13 | C17 | C19 | 121.2° | 119.0° |
| N13 | N12 | C16 | 120.2° | 123.3° |
| C17 | C19 | C1H | 123.9° | 123.4° |
| C17 | C19 | C1A | 117.9° | 117.7° |
| N12 | C16 | C1A | 121.9° | 118.6° |
| N12 | C16 | N1 | 119.0° | 120.7° |
| C1H | C19 | C1A | 118.2° | 118.9° |
| C19 | C1H | N15 | 122.7° | 119.9° |
| C19 | C1H | H18 | 118.6° | 120.1° |
| C19 | C1A | C16 | 117.2° | 117.8° |
| C19 | C1A | C1B | 118.0° | 118.6° |
| C1H | N15 | C1C | 119.6° | 122.7° |
| N15 | C1H | H18 | 118.6° | 120.1° |
| C1A | C16 | N1 | 119.1° | 120.8° |
| C16 | C1A | C1B | 124.8° | 123.6° |
| C16 | N1 | C15 | 122.9° | 120.0° |
| C16 | N1 | H1 | 106.0° | 120.0° |
| C1A | C1B | C1C | 119.6° | 118.3° |
| C1A | C1B | H9 | 120.2° | 120.8° |
| C1I | C15 | N1 | 109.3° | 109.5° |
| C1I | C15 | C14 | 110.4° | 109.5° |
| C1I | C15 | H5 | 109.5° | 109.5° |
| C15 | C1I | H19 | 109.5° | 109.4° |
| C15 | C1I | H20 | 109.5° | 109.5° |
| C15 | C1I | H21 | 109.5° | 109.5° |
| N1 | C15 | C14 | 107.5° | 109.5° |
| C15 | N1 | H1 | 106.0° | 120.0° |
| N1 | C15 | H5 | 110.7° | 109.4° |
| C15 | C14 | C12 | 126.7° | 120.0° |
| C15 | C14 | C1L | 114.4° | 119.9° |
| C14 | C15 | H5 | 109.5° | 109.4° |
| N15 | C1C | C1B | 121.9° | 121.6° |
| N15 | C1C | N14 | 117.3° | 119.2° |
| C13 | C12 | C14 | 124.0° | 120.1° |
| C13 | C12 | C1 | 116.8° | 120.0° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.4° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C1B | C1C | N14 | 120.8° | 119.2° |
| C1C | C1B | H9 | 120.2° | 120.9° |
| C1C | N14 | C1G | 114.6° | 111.0° |
| C1C | N14 | C1D | 115.8° | 111.0° |
| C12 | C14 | C1L | 118.8° | 120.2° |
| C14 | C12 | C1 | 119.2° | 119.9° |
| C14 | C1L | C1K | 121.5° | 120.3° |
| C14 | C1L | H23 | 119.3° | 119.9° |
| C1G | N14 | C1D | 111.1° | 110.8° |
| N14 | C1G | C1F | 107.7° | 109.2° |
| N14 | C1G | H16 | 109.9° | 109.5° |
| N14 | C1G | H17 | 109.9° | 109.6° |
| N14 | C1D | C1E | 108.1° | 109.2° |
| N14 | C1D | H10 | 109.8° | 109.5° |
| N14 | C1D | H11 | 109.8° | 109.5° |
| C12 | C1 | C | 122.0° | 120.1° |
| C12 | C1 | C1M | 120.2° | 119.7° |
| C1G | C1F | O | 107.9° | 109.3° |
| C1G | C1F | H14 | 109.9° | 109.5° |
| C1G | C1F | H15 | 109.9° | 109.5° |
| C1F | C1G | H16 | 109.9° | 109.5° |
| C1F | C1G | H17 | 109.9° | 109.5° |
| C1D | C1E | O | 107.9° | 109.3° |
| C1E | C1D | H10 | 109.8° | 109.5° |
| C1E | C1D | H11 | 109.8° | 109.5° |
| C1D | C1E | H12 | 109.9° | 109.5° |
| C1D | C1E | H13 | 109.9° | 109.6° |
| C1F | O | C1E | 111.7° | 113.7° |
| O | C1F | H14 | 109.9° | 109.5° |
| O | C1F | H15 | 109.9° | 109.5° |
| C1L | C1K | C1M | 119.7° | 120.2° |
| C1L | C1K | H22 | 120.1° | 120.0° |
| C1K | C1L | H23 | 119.2° | 119.9° |
| C | C1 | C1M | 117.8° | 120.2° |
| C1 | C | N | 179.9° | 180.0° |
| C1 | C1M | C1K | 120.5° | 119.8° |
| C1 | C1M | H24 | 119.7° | 120.0° |
| O | C1E | H12 | 109.9° | 109.5° |
| O | C1E | H13 | 109.8° | 109.5° |
| C1M | C1K | H22 | 120.2° | 119.9° |
| C1K | C1M | H24 | 119.7° | 120.1° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.4° | 109.5° |
| H6 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H10 | C1D | H11 | 109.5° | 109.5° |
| H12 | C1E | H13 | 109.5° | 109.5° |
| H14 | C1F | H15 | 109.5° | 109.5° |
| H16 | C1G | H17 | 109.5° | 109.5° |
| H19 | C1I | H20 | 109.5° | 109.5° |
| H19 | C1I | H21 | 109.5° | 109.5° |
| H20 | C1I | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N13 | C19 | 179.9° | 180.0° |
| C18 | C17 | N13 | N12 | 180.0° | 180.0° |
| C18 | C17 | C19 | C1H | 0.1° | 0.0° |
| C18 | C17 | C19 | C1A | 180.0° | 180.0° |
| C17 | C18 | H6 | H7 | 120.0° | 119.9° |
| C17 | C18 | H6 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H8 | 120.0° | 120.0° |
| C17 | N13 | N12 | C16 | 0.0° | 0.0° |
| N13 | C17 | C19 | C1H | 180.0° | 180.0° |
| N13 | C17 | C19 | C1A | 0.1° | 0.0° |
| N13 | C17 | C18 | H6 | 0.0° | 90.0° |
| N13 | C17 | C18 | H7 | 120.0° | 30.0° |
| N13 | C17 | C18 | H8 | 120.0° | 150.0° |
| N12 | N13 | C17 | C19 | 0.0° | 0.0° |
| N13 | N12 | C16 | C1A | 0.0° | 0.0° |
| N13 | N12 | C16 | N1 | 179.9° | 180.0° |
| C17 | C19 | C1H | C1A | 179.9° | 180.0° |
| C17 | C19 | C1H | N15 | 180.0° | 180.0° |
| C17 | C19 | C1A | C16 | 0.1° | 0.0° |
| C17 | C19 | C1A | C1B | 179.9° | 180.0° |
| C19 | C17 | C18 | H6 | 179.9° | 90.0° |
| C19 | C17 | C18 | H7 | 60.1° | 150.0° |
| C19 | C17 | C18 | H8 | 59.9° | 30.0° |
| C17 | C19 | C1H | H18 | 0.0° | 0.0° |
| N12 | C16 | C1A | C19 | 0.0° | 0.0° |
| N12 | C16 | C1A | N1 | 180.0° | 180.0° |
| N12 | C16 | C1A | C1B | 179.9° | 179.9° |
| N12 | C16 | N1 | C15 | 4.9° | 0.3° |
| N12 | C16 | N1 | H1 | 126.7° | 180.0° |
| C19 | C1H | N15 | H18 | 180.0° | 180.0° |
| C1H | C19 | C1A | C16 | 180.0° | 180.0° |
| C1H | C19 | C1A | C1B | 0.1° | 0.0° |
| C19 | C1H | N15 | C1C | 0.2° | 0.0° |
| C1A | C19 | C1H | N15 | 0.0° | 0.0° |
| C19 | C1A | C16 | C1B | 179.8° | 179.9° |
| C19 | C1A | C16 | N1 | 180.0° | 180.0° |
| C19 | C1A | C1B | C1C | 0.4° | 0.1° |
| C19 | C1A | C1B | H9 | 179.6° | 180.0° |
| C1A | C19 | C1H | H18 | 180.0° | 180.0° |
| C1H | N15 | C1C | C1B | 0.4° | 0.0° |
| C1H | N15 | C1C | N14 | 179.7° | 179.9° |
| C1A | C16 | N1 | C15 | 175.1° | 179.7° |
| C16 | C1A | C1B | C1C | 179.8° | 180.0° |
| C1A | C16 | N1 | H1 | 53.3° | 0.0° |
| C16 | C1A | C1B | H9 | 0.2° | 0.1° |
| N1 | C16 | C1A | C1B | 0.2° | 0.0° |
| C16 | N1 | C15 | C1I | 146.4° | 84.7° |
| C16 | N1 | C15 | H1 | 121.9° | 179.6° |
| C16 | N1 | C15 | C14 | 93.8° | 155.3° |
| C16 | N1 | C15 | H5 | 25.7° | 35.4° |
| C1A | C1B | C1C | N15 | 0.5° | 0.1° |
| C1A | C1B | C1C | H9 | 180.0° | 179.9° |
| C1A | C1B | C1C | N14 | 179.8° | 180.0° |
| C1I | C15 | N1 | C14 | 119.8° | 120.0° |
| C1I | C15 | N1 | H5 | 120.7° | 120.0° |
| C1I | C15 | C14 | H5 | 120.6° | 120.0° |
| C1I | C15 | C14 | C12 | 123.3° | 84.9° |
| C1I | C15 | C14 | C1L | 56.8° | 95.0° |
| C1I | C15 | N1 | H1 | 91.7° | 95.0° |
| C15 | C1I | H19 | H20 | 120.0° | 120.0° |
| C15 | C1I | H19 | H21 | 120.0° | 120.0° |
| C15 | C1I | H20 | H21 | 120.0° | 120.0° |
| N1 | C15 | C14 | H5 | 120.3° | 120.0° |
| N1 | C15 | C14 | C12 | 117.5° | 155.0° |
| N1 | C15 | C14 | C1L | 62.3° | 25.0° |
| N1 | C15 | C1I | H19 | 180.0° | 60.0° |
| N1 | C15 | C1I | H20 | 60.0° | 180.0° |
| N1 | C15 | C1I | H21 | 60.0° | 60.0° |
| C15 | C14 | C12 | C13 | 0.1° | 0.0° |
| C15 | C14 | C12 | C1L | 179.9° | 180.0° |
| C15 | C14 | C12 | C1 | 179.9° | 180.0° |
| C15 | C14 | C1L | C1K | 179.9° | 180.0° |
| C14 | C15 | N1 | H1 | 28.1° | 25.1° |
| C14 | C15 | C1I | H19 | 62.0° | 180.0° |
| C14 | C15 | C1I | H20 | 58.0° | 60.0° |
| C14 | C15 | C1I | H21 | 178.0° | 60.1° |
| C15 | C14 | C1L | H23 | 0.1° | 0.0° |
| N15 | C1C | C1B | N14 | 179.3° | 179.9° |
| N15 | C1C | N14 | C1G | 26.2° | 0.0° |
| N15 | C1C | N14 | C1D | 157.6° | 123.6° |
| N15 | C1C | C1B | H9 | 179.5° | 180.0° |
| C1C | N15 | C1H | H18 | 179.8° | 180.0° |
| C13 | C12 | C14 | C1 | 180.0° | 179.9° |
| C13 | C12 | C14 | C1L | 180.0° | 180.0° |
| C13 | C12 | C1 | C | 0.1° | 0.0° |
| C13 | C12 | C1 | C1M | 179.9° | 179.7° |
| C12 | C13 | H2 | H3 | 120.0° | 119.9° |
| C12 | C13 | H2 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C1B | C1C | N14 | C1G | 153.2° | 180.0° |
| C1B | C1C | N14 | C1D | 21.7° | 56.3° |
| C1C | N14 | C1G | C1D | 133.7° | 123.8° |
| C1C | N14 | C1G | C1F | 167.9° | 177.6° |
| C1C | N14 | C1D | C1E | 168.9° | 177.6° |
| N14 | C1C | C1B | H9 | 0.2° | 0.1° |
| C1C | N14 | C1D | H10 | 49.1° | 62.5° |
| C1C | N14 | C1D | H11 | 71.3° | 57.7° |
| C1C | N14 | C1G | H16 | 72.4° | 57.7° |
| C1C | N14 | C1G | H17 | 48.2° | 62.5° |
| C12 | C14 | C1L | C1K | 0.0° | 0.0° |
| C14 | C12 | C1 | C | 179.9° | 180.0° |
| C14 | C12 | C1 | C1M | 0.0° | 0.3° |
| C14 | C12 | C13 | H2 | 90.0° | 90.0° |
| C14 | C12 | C13 | H3 | 150.0° | 30.0° |
| C14 | C12 | C13 | H4 | 30.0° | 149.9° |
| C12 | C14 | C15 | H5 | 2.7° | 35.0° |
| C12 | C14 | C1L | H23 | 179.9° | 180.0° |
| C1L | C14 | C12 | C1 | 0.0° | 0.1° |
| C14 | C1L | C1K | H23 | 180.0° | 180.0° |
| C14 | C1L | C1K | C1M | 0.0° | 0.3° |
| C1L | C14 | C15 | H5 | 177.4° | 145.0° |
| C14 | C1L | C1K | H22 | 180.0° | 179.7° |
| N14 | C1G | C1F | H16 | 119.7° | 119.9° |
| N14 | C1G | C1F | H17 | 119.7° | 120.0° |
| C1G | N14 | C1D | C1E | 58.0° | 58.6° |
| N14 | C1G | C1F | O | 60.0° | 56.9° |
| C1G | N14 | C1D | H10 | 177.8° | 61.3° |
| C1G | N14 | C1D | H11 | 61.8° | 178.6° |
| N14 | C1G | C1F | H14 | 179.8° | 63.1° |
| N14 | C1G | C1F | H15 | 59.7° | 176.8° |
| N14 | C1G | H16 | H17 | 120.8° | 120.2° |
| C1D | N14 | C1G | C1F | 58.5° | 58.7° |
| N14 | C1D | C1E | H10 | 119.8° | 119.9° |
| N14 | C1D | C1E | H11 | 119.8° | 119.9° |
| N14 | C1D | C1E | O | 58.8° | 56.9° |
| N14 | C1D | H10 | H11 | 120.6° | 120.1° |
| N14 | C1D | C1E | H12 | 61.0° | 176.8° |
| N14 | C1D | C1E | H13 | 178.5° | 63.1° |
| C1D | N14 | C1G | H16 | 61.3° | 178.5° |
| C1D | N14 | C1G | H17 | 178.2° | 61.3° |
| C12 | C1 | C | C1M | 179.9° | 179.7° |
| C12 | C1 | C | N | 162.9° | 125.5° |
| C12 | C1 | C1M | C1K | 0.1° | 0.6° |
| C1 | C12 | C13 | H2 | 90.0° | 90.1° |
| C1 | C12 | C13 | H3 | 30.0° | 150.0° |
| C1 | C12 | C13 | H4 | 150.0° | 30.0° |
| C12 | C1 | C1M | H24 | 179.9° | 179.7° |
| C1G | C1F | O | H14 | 119.8° | 119.9° |
| C1G | C1F | O | H15 | 119.7° | 119.9° |
| C1G | C1F | O | C1E | 65.5° | 58.7° |
| C1G | C1F | H14 | H15 | 120.7° | 120.1° |
| C1F | C1G | H16 | H17 | 120.8° | 120.1° |
| C1D | C1E | O | C1F | 64.8° | 58.7° |
| C1D | C1E | O | H12 | 119.8° | 119.9° |
| C1D | C1E | O | H13 | 119.7° | 120.0° |
| C1E | C1D | H10 | H11 | 120.6° | 120.1° |
| C1D | C1E | H12 | H13 | 120.7° | 120.1° |
| C1F | O | C1E | H12 | 55.0° | 178.6° |
| C1F | O | C1E | H13 | 175.5° | 61.3° |
| O | C1F | H14 | H15 | 120.8° | 120.1° |
| O | C1F | C1G | H16 | 59.7° | 176.8° |
| O | C1F | C1G | H17 | 179.7° | 63.1° |
| C1L | C1K | C1M | C1 | 0.1° | 0.5° |
| C1L | C1K | C1M | H22 | 180.0° | 179.4° |
| C1L | C1K | C1M | H24 | 179.9° | 179.7° |
| C | C1 | C1M | C1K | 180.0° | 179.7° |
| C | C1 | C1M | H24 | 0.0° | 0.0° |
| C1M | C1 | C | N | 17.3° | 54.2° |
| C1 | C1M | C1K | H24 | 180.0° | 179.8° |
| C1 | C1M | C1K | H22 | 180.0° | 180.0° |
| O | C1E | C1D | H10 | 178.6° | 63.0° |
| O | C1E | C1D | H11 | 61.0° | 176.8° |
| O | C1E | H12 | H13 | 120.7° | 120.1° |
| C1E | O | C1F | H14 | 174.8° | 61.3° |
| C1E | O | C1F | H15 | 54.3° | 178.6° |
| C1M | C1K | C1L | H23 | 180.0° | 179.8° |
| H1 | N1 | C15 | H5 | 147.6° | 145.0° |
| H2 | C13 | H3 | H4 | 120.0° | 120.1° |
| H5 | C15 | C1I | H19 | 58.6° | 60.0° |
| H5 | C15 | C1I | H20 | 178.6° | 60.0° |
| H5 | C15 | C1I | H21 | 61.4° | 180.0° |
| H6 | C18 | H7 | H8 | 120.0° | 120.0° |
| H10 | C1D | C1E | H12 | 58.8° | 56.9° |
| H10 | C1D | C1E | H13 | 61.7° | 177.0° |
| H11 | C1D | C1E | H12 | 179.2° | 63.3° |
| H11 | C1D | C1E | H13 | 58.7° | 56.8° |
| H14 | C1F | C1G | H16 | 60.1° | 56.8° |
| H14 | C1F | C1G | H17 | 60.5° | 176.9° |
| H15 | C1F | C1G | H16 | 179.5° | 63.3° |
| H15 | C1F | C1G | H17 | 60.0° | 56.8° |
| H19 | C1I | H20 | H21 | 120.0° | 120.1° |
| H22 | C1K | C1L | H23 | 0.0° | 0.3° |
| H22 | C1K | C1M | H24 | 0.1° | 0.2° |
