85E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C19 | trip | 1.14Å | 1.14Å | |
| C19 | C18 | sing | 1.43Å | 1.43Å | |
| O | C1O | doub | 1.22Å | 1.23Å | |
| C1O | C1N | sing | 1.47Å | 1.44Å | |
| C1O | N15 | sing | 1.35Å | 1.37Å | |
| C1H | C1N | doub | 1.40Å | 1.40Å | Aromatic |
| C1H | C1G | sing | 1.37Å | 1.38Å | Aromatic |
| C1N | C1L | sing | 1.42Å | 1.41Å | Aromatic |
| N15 | N14 | sing | 1.39Å | 1.39Å | |
| C1G | C1F | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C1F | C1I | sing | 1.39Å | 1.40Å | Aromatic |
| C1F | C1E | sing | 1.48Å | 1.48Å | |
| C1L | C1I | doub | 1.39Å | 1.41Å | Aromatic |
| C1L | C1K | sing | 1.46Å | 1.47Å | |
| N14 | C1K | doub | 1.30Å | 1.29Å | |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C1K | C1M | sing | 1.51Å | 1.54Å | |
| C18 | C17 | doub | 1.42Å | 1.42Å | Aromatic |
| C18 | C1A | sing | 1.40Å | 1.37Å | Aromatic |
| C1D | C1E | sing | 1.41Å | 1.41Å | Aromatic |
| C1D | N12 | doub | 1.31Å | 1.31Å | Aromatic |
| C1E | C1B | doub | 1.39Å | 1.37Å | Aromatic |
| N13 | C1M | sing | 1.47Å | 1.47Å | |
| N12 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C17 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C1B | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C1B | C1A | sing | 1.47Å | 1.44Å | |
| N1 | C1C | sing | 1.46Å | 1.46Å | |
| C1A | C | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C | F | sing | 1.35Å | 1.38Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H123 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H124 | sing | 1.08Å | 1.08Å | |
| C1C | H3 | sing | 1.09Å | 1.10Å | |
| C1C | H11 | sing | 1.09Å | 1.10Å | |
| C1C | H2 | sing | 1.09Å | 1.10Å | |
| C1D | H125 | sing | 1.08Å | 1.08Å | |
| C1G | H126 | sing | 1.08Å | 1.08Å | |
| C1H | H127 | sing | 1.08Å | 1.08Å | |
| C1I | H128 | sing | 1.08Å | 1.08Å | |
| C1M | H112 | sing | 1.09Å | 1.10Å | |
| C1M | H21 | sing | 1.09Å | 1.10Å | |
| N13 | H212 | sing | 1.01Å | 1.00Å | |
| N13 | H31 | sing | 1.01Å | 1.00Å | |
| N13 | H113 | sing | 1.01Å | 1.00Å | |
| N15 | H129 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C19 | C18 | 178.2° | 180.0° |
| C19 | C18 | C17 | 119.2° | 120.4° |
| C19 | C18 | C1A | 119.6° | 120.4° |
| O | C1O | C1N | 125.9° | 120.6° |
| O | C1O | N15 | 116.3° | 120.6° |
| C1N | C1O | N15 | 117.8° | 118.8° |
| C1O | C1N | C1H | 121.1° | 121.8° |
| C1O | C1N | C1L | 118.3° | 118.1° |
| C1O | N15 | N14 | 123.8° | 121.8° |
| C1O | N15 | H129 | 118.1° | 119.1° |
| C1N | C1H | C1G | 120.1° | 119.8° |
| C1H | C1N | C1L | 120.6° | 120.1° |
| C1N | C1H | H127 | 119.9° | 120.2° |
| C1H | C1G | C1F | 121.1° | 120.7° |
| C1H | C1G | H126 | 119.5° | 119.6° |
| C1G | C1H | H127 | 119.9° | 120.0° |
| C1N | C1L | C1I | 117.6° | 119.6° |
| C1N | C1L | C1K | 118.8° | 118.6° |
| N15 | N14 | C1K | 120.2° | 122.7° |
| N14 | N15 | H129 | 118.1° | 119.1° |
| C1G | C1F | C1I | 118.2° | 120.5° |
| C1G | C1F | C1E | 122.4° | 119.8° |
| C1F | C1G | H126 | 119.4° | 119.7° |
| C15 | C16 | C17 | 121.1° | 119.7° |
| C16 | C15 | C14 | 120.3° | 120.9° |
| C16 | C15 | H123 | 119.9° | 119.6° |
| C15 | C16 | H124 | 119.5° | 120.1° |
| C16 | C17 | C18 | 121.6° | 121.1° |
| C16 | C17 | C12 | 118.7° | 119.5° |
| C17 | C16 | H124 | 119.5° | 120.2° |
| C1I | C1F | C1E | 119.3° | 119.7° |
| C1F | C1I | C1L | 122.3° | 119.3° |
| C1F | C1I | H128 | 118.8° | 120.4° |
| C1F | C1E | C1D | 127.2° | 126.4° |
| C1F | C1E | C1B | 127.7° | 126.4° |
| C1I | C1L | C1K | 123.6° | 121.8° |
| C1L | C1I | H128 | 118.8° | 120.3° |
| C1L | C1K | N14 | 121.2° | 119.9° |
| C1L | C1K | C1M | 120.3° | 120.0° |
| N14 | C1K | C1M | 118.5° | 120.1° |
| C15 | C14 | C13 | 119.9° | 120.9° |
| C14 | C15 | H123 | 119.9° | 119.5° |
| C15 | C14 | H12 | 120.0° | 119.5° |
| C1K | C1M | N13 | 111.3° | 109.5° |
| C1K | C1M | H112 | 109.0° | 109.5° |
| C1K | C1M | H21 | 109.0° | 109.5° |
| C17 | C18 | C1A | 121.2° | 119.1° |
| C18 | C17 | C12 | 119.7° | 119.5° |
| C18 | C1A | C1B | 124.0° | 119.9° |
| C18 | C1A | C | 117.6° | 120.3° |
| C1E | C1D | N12 | 112.5° | 108.6° |
| C1D | C1E | C1B | 104.8° | 107.2° |
| C1E | C1D | H125 | 123.8° | 125.7° |
| C1D | N12 | N1 | 103.5° | 109.2° |
| N12 | C1D | H125 | 123.7° | 125.7° |
| C1E | C1B | N1 | 105.1° | 106.9° |
| C1E | C1B | C1A | 137.3° | 126.6° |
| N13 | C1M | H112 | 109.0° | 109.5° |
| N13 | C1M | H21 | 109.0° | 109.5° |
| C1M | N13 | H212 | 109.5° | 109.4° |
| C1M | N13 | H31 | 109.4° | 109.5° |
| C1M | N13 | H113 | 109.5° | 109.5° |
| N12 | N1 | C1B | 114.0° | 108.1° |
| N12 | N1 | C1C | 120.1° | 126.0° |
| C17 | C12 | C13 | 119.3° | 119.3° |
| C17 | C12 | C1 | 119.2° | 119.8° |
| N1 | C1B | C1A | 117.6° | 126.5° |
| C1B | N1 | C1C | 125.9° | 126.0° |
| C1B | C1A | C | 118.3° | 119.8° |
| N1 | C1C | H3 | 109.5° | 109.5° |
| N1 | C1C | H11 | 109.5° | 109.5° |
| N1 | C1C | H2 | 109.5° | 109.5° |
| C1A | C | C1 | 123.2° | 120.9° |
| C1A | C | F | 118.9° | 119.5° |
| C14 | C13 | C12 | 120.9° | 119.7° |
| C14 | C13 | H1 | 119.6° | 120.2° |
| C13 | C14 | H12 | 120.1° | 119.5° |
| C13 | C12 | C1 | 121.5° | 120.9° |
| C12 | C13 | H1 | 119.5° | 120.1° |
| C12 | C1 | C | 119.1° | 120.4° |
| C12 | C1 | H | 120.5° | 119.8° |
| C1 | C | F | 117.9° | 119.5° |
| C | C1 | H | 120.4° | 119.8° |
| H3 | C1C | H11 | 109.4° | 109.5° |
| H3 | C1C | H2 | 109.5° | 109.5° |
| H11 | C1C | H2 | 109.5° | 109.5° |
| H112 | C1M | H21 | 109.4° | 109.5° |
| H212 | N13 | H31 | 109.5° | 109.5° |
| H212 | N13 | H113 | 109.5° | 109.5° |
| H31 | N13 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C19 | C18 | C17 | 155.4° | 121.1° |
| N | C19 | C18 | C1A | 26.2° | 58.9° |
| C19 | C18 | C17 | C16 | 1.0° | 0.1° |
| C19 | C18 | C17 | C1A | 178.4° | 180.0° |
| C19 | C18 | C17 | C12 | 179.6° | 180.0° |
| C19 | C18 | C1A | C1B | 3.9° | 0.0° |
| C19 | C18 | C1A | C | 179.9° | 179.9° |
| O | C1O | C1N | N15 | 179.9° | 180.0° |
| O | C1O | C1N | C1H | 0.1° | 0.1° |
| O | C1O | C1N | C1L | 179.2° | 179.8° |
| O | C1O | N15 | N14 | 178.0° | 179.9° |
| O | C1O | N15 | H129 | 2.0° | 0.1° |
| C1O | C1N | C1H | C1L | 179.0° | 179.7° |
| C1O | C1N | C1H | C1G | 179.5° | 180.0° |
| C1N | C1O | N15 | N14 | 2.0° | 0.1° |
| C1O | C1N | C1L | C1I | 179.9° | 179.8° |
| C1O | C1N | C1L | C1K | 0.2° | 0.3° |
| C1O | C1N | C1H | H127 | 0.5° | 0.1° |
| C1N | C1O | N15 | H129 | 178.0° | 180.0° |
| N15 | C1O | C1N | C1H | 179.9° | 180.0° |
| N15 | C1O | C1N | C1L | 0.9° | 0.3° |
| C1O | N15 | N14 | H129 | 180.0° | 179.9° |
| C1O | N15 | N14 | C1K | 2.1° | 0.1° |
| C1N | C1H | C1G | H127 | 180.0° | 179.9° |
| C1N | C1H | C1G | C1F | 1.1° | 0.0° |
| C1H | C1N | C1L | C1I | 0.8° | 0.5° |
| C1H | C1N | C1L | C1K | 178.9° | 179.9° |
| C1N | C1H | C1G | H126 | 178.9° | 179.9° |
| C1G | C1H | C1N | C1L | 0.4° | 0.3° |
| C1H | C1G | C1F | H126 | 180.0° | 180.0° |
| C1H | C1G | C1F | C1I | 2.2° | 0.0° |
| C1H | C1G | C1F | C1E | 177.8° | 179.8° |
| C1N | C1L | C1I | C1F | 0.3° | 0.5° |
| C1N | C1L | C1I | C1K | 179.7° | 179.5° |
| C1N | C1L | C1K | N14 | 0.2° | 0.0° |
| C1N | C1L | C1K | C1M | 179.8° | 179.5° |
| C1L | C1N | C1H | H127 | 179.6° | 179.8° |
| C1N | C1L | C1I | H128 | 179.7° | 179.5° |
| N15 | N14 | C1K | C1L | 0.8° | 0.2° |
| N15 | N14 | C1K | C1M | 178.7° | 179.7° |
| C1G | C1F | C1I | C1E | 175.8° | 179.8° |
| C1G | C1F | C1I | C1L | 1.8° | 0.2° |
| C1G | C1F | C1E | C1D | 155.6° | 130.2° |
| C1G | C1F | C1E | C1B | 30.4° | 49.7° |
| C1F | C1G | C1H | H127 | 178.9° | 180.0° |
| C1G | C1F | C1I | H128 | 178.2° | 179.8° |
| C15 | C16 | C17 | H124 | 180.0° | 179.7° |
| C16 | C15 | C14 | H123 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.2° | 179.7° |
| C15 | C16 | C17 | C12 | 0.3° | 0.2° |
| C16 | C15 | C14 | C13 | 1.1° | 0.0° |
| C16 | C15 | C14 | H12 | 178.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C18 | C12 | 179.4° | 180.0° |
| C16 | C17 | C18 | C1A | 179.4° | 179.9° |
| C16 | C17 | C12 | C13 | 0.6° | 0.1° |
| C16 | C17 | C12 | C1 | 179.4° | 180.0° |
| C17 | C16 | C15 | H123 | 179.5° | 179.7° |
| C1F | C1I | C1L | H128 | 180.0° | 180.0° |
| C1F | C1I | C1L | C1K | 180.0° | 180.0° |
| C1I | C1F | C1E | C1D | 28.7° | 50.0° |
| C1I | C1F | C1E | C1B | 145.2° | 130.0° |
| C1I | C1F | C1G | H126 | 177.8° | 180.0° |
| C1E | C1F | C1I | C1L | 177.6° | 180.0° |
| C1F | C1E | C1D | C1B | 175.0° | 180.0° |
| C1F | C1E | C1D | N12 | 176.5° | 180.0° |
| C1F | C1E | C1B | N1 | 176.6° | 179.9° |
| C1F | C1E | C1B | C1A | 2.8° | 0.1° |
| C1F | C1E | C1D | H125 | 3.5° | 0.0° |
| C1E | C1F | C1G | H126 | 2.2° | 0.2° |
| C1E | C1F | C1I | H128 | 2.4° | 0.0° |
| C1I | C1L | C1K | N14 | 179.9° | 179.6° |
| C1I | C1L | C1K | C1M | 0.6° | 0.0° |
| C1L | C1K | N14 | C1M | 179.5° | 179.6° |
| C1L | C1K | C1M | N13 | 166.3° | 180.0° |
| C1K | C1L | C1I | H128 | 0.0° | 0.0° |
| C1L | C1K | C1M | H112 | 46.0° | 60.0° |
| C1L | C1K | C1M | H21 | 73.4° | 60.0° |
| N14 | C1K | C1M | N13 | 13.2° | 0.4° |
| N14 | C1K | C1M | H112 | 133.5° | 119.6° |
| N14 | C1K | C1M | H21 | 107.1° | 120.4° |
| C1K | N14 | N15 | H129 | 177.9° | 179.7° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.4° | 0.3° |
| C15 | C14 | C13 | H1 | 178.6° | 179.9° |
| C14 | C15 | C16 | H124 | 179.5° | 180.0° |
| C1K | C1M | N13 | H112 | 120.3° | 120.0° |
| C1K | C1M | N13 | H21 | 120.3° | 120.0° |
| C1K | C1M | H112 | H21 | 119.2° | 120.0° |
| C1K | C1M | N13 | H212 | 180.0° | 60.0° |
| C1K | C1M | N13 | H31 | 60.0° | 180.0° |
| C1K | C1M | N13 | H113 | 60.0° | 60.0° |
| C17 | C18 | C1A | C1B | 177.7° | 180.0° |
| C17 | C18 | C1A | C | 1.6° | 0.1° |
| C18 | C17 | C12 | C13 | 178.9° | 180.0° |
| C18 | C17 | C12 | C1 | 0.1° | 0.0° |
| C18 | C17 | C16 | H124 | 0.8° | 0.0° |
| C18 | C1A | C1B | C1E | 83.0° | 90.0° |
| C1A | C18 | C17 | C12 | 1.2° | 0.0° |
| C18 | C1A | C1B | N1 | 97.7° | 90.0° |
| C18 | C1A | C1B | C | 176.1° | 180.0° |
| C18 | C1A | C | C1 | 0.7° | 0.0° |
| C18 | C1A | C | F | 178.7° | 180.0° |
| C1E | C1D | N12 | H125 | 180.0° | 180.0° |
| C1E | C1D | N12 | N1 | 0.6° | 0.1° |
| C1D | C1E | C1B | N1 | 1.6° | 0.2° |
| C1D | C1E | C1B | C1A | 177.8° | 179.9° |
| N12 | C1D | C1E | C1B | 1.5° | 0.0° |
| C1D | N12 | N1 | C1B | 0.5° | 0.2° |
| C1D | N12 | N1 | C1C | 179.1° | 180.0° |
| C1E | C1B | N1 | N12 | 1.4° | 0.3° |
| C1E | C1B | N1 | C1A | 179.5° | 180.0° |
| C1E | C1B | N1 | C1C | 179.9° | 180.0° |
| C1E | C1B | C1A | C | 100.9° | 90.0° |
| C1B | C1E | C1D | H125 | 178.5° | 180.0° |
| N13 | C1M | H112 | H21 | 119.2° | 120.0° |
| C1M | N13 | H212 | H31 | 120.0° | 120.0° |
| C1M | N13 | H212 | H113 | 120.0° | 120.0° |
| C1M | N13 | H31 | H113 | 120.0° | 120.0° |
| N12 | N1 | C1B | C1C | 178.5° | 179.7° |
| N12 | N1 | C1B | C1A | 178.1° | 179.8° |
| N12 | N1 | C1C | H3 | 0.0° | 90.0° |
| N12 | N1 | C1C | H11 | 120.0° | 150.0° |
| N12 | N1 | C1C | H2 | 120.0° | 30.0° |
| N1 | N12 | C1D | H125 | 179.4° | 179.9° |
| C17 | C12 | C13 | C14 | 1.1° | 0.3° |
| C17 | C12 | C13 | C1 | 178.8° | 179.9° |
| C17 | C12 | C1 | C | 0.9° | 0.1° |
| C17 | C12 | C13 | H1 | 178.9° | 180.0° |
| C17 | C12 | C1 | H | 179.1° | 180.0° |
| C12 | C17 | C16 | H124 | 179.7° | 179.9° |
| N1 | C1B | C1A | C | 78.5° | 90.0° |
| C1B | N1 | C1C | H3 | 178.4° | 90.3° |
| C1B | N1 | C1C | H11 | 61.6° | 29.7° |
| C1B | N1 | C1C | H2 | 58.4° | 149.7° |
| C1A | C1B | N1 | C1C | 0.3° | 0.1° |
| C1B | C1A | C | C1 | 177.1° | 180.0° |
| C1B | C1A | C | F | 2.4° | 0.0° |
| N1 | C1C | H3 | H11 | 120.0° | 120.0° |
| N1 | C1C | H3 | H2 | 120.0° | 120.0° |
| N1 | C1C | H11 | H2 | 120.0° | 120.0° |
| C1A | C | C1 | C12 | 0.5° | 0.0° |
| C1A | C | C1 | F | 179.5° | 180.0° |
| C1A | C | C1 | H | 179.5° | 179.9° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C1 | 179.9° | 179.8° |
| C13 | C14 | C15 | H123 | 178.9° | 180.0° |
| C13 | C12 | C1 | C | 179.7° | 180.0° |
| C13 | C12 | C1 | H | 0.3° | 0.1° |
| C12 | C13 | C14 | H12 | 178.6° | 179.7° |
| C12 | C1 | C | H | 180.0° | 179.9° |
| C12 | C1 | C | F | 180.0° | 179.9° |
| C1 | C12 | C13 | H1 | 0.1° | 0.1° |
| F | C | C1 | H | 0.0° | 0.0° |
| H1 | C13 | C14 | H12 | 1.4° | 0.1° |
| H123 | C15 | C14 | H12 | 1.1° | 0.1° |
| H123 | C15 | C16 | H124 | 0.5° | 0.0° |
| H3 | C1C | H11 | H2 | 120.0° | 120.0° |
| H126 | C1G | C1H | H127 | 1.1° | 0.0° |
| H112 | C1M | N13 | H212 | 59.7° | 60.0° |
| H112 | C1M | N13 | H31 | 179.7° | 60.0° |
| H112 | C1M | N13 | H113 | 60.3° | 180.0° |
| H21 | C1M | N13 | H212 | 59.7° | 180.0° |
| H21 | C1M | N13 | H31 | 60.3° | 60.0° |
| H21 | C1M | N13 | H113 | 179.7° | 60.0° |
| H212 | N13 | H31 | H113 | 120.0° | 120.1° |
