85K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C1N | trip | 1.14Å | 1.14Å | |
| C1L | C1K | sing | 1.53Å | 1.51Å | |
| C1L | C1I | sing | 1.53Å | 1.50Å | |
| C1N | C1M | sing | 1.43Å | 1.44Å | |
| O | C1B | doub | 1.22Å | 1.23Å | |
| C1B | N14 | sing | 1.35Å | 1.37Å | |
| C1B | C1A | sing | 1.47Å | 1.44Å | |
| C15 | C1A | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| N14 | N13 | sing | 1.39Å | 1.38Å | |
| C1A | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | C1I | sing | 1.43Å | 1.44Å | |
| O1 | C1H | sing | 1.36Å | 1.38Å | |
| C1K | C1I | sing | 1.53Å | 1.50Å | |
| N13 | C18 | doub | 1.30Å | 1.30Å | |
| C17 | C18 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C1 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N12 | C19 | sing | 1.47Å | 1.47Å | |
| C1M | C1H | doub | 1.40Å | 1.40Å | Aromatic |
| C1M | C1D | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C1C | doub | 1.39Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.34Å | Aromatic |
| C1H | C1G | sing | 1.39Å | 1.39Å | Aromatic |
| C1C | N | sing | 1.36Å | 1.34Å | Aromatic |
| C1C | C1D | sing | 1.47Å | 1.45Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C1D | C1E | doub | 1.39Å | 1.40Å | Aromatic |
| C1G | C1F | doub | 1.38Å | 1.39Å | Aromatic |
| C1E | C1F | sing | 1.38Å | 1.39Å | Aromatic |
| C1E | F | sing | 1.35Å | 1.35Å | |
| C1F | CL | sing | 1.74Å | 1.73Å | |
| N12 | H31 | sing | 1.01Å | 1.00Å | |
| N12 | H212 | sing | 1.01Å | 1.00Å | |
| N12 | H112 | sing | 1.01Å | 1.00Å | |
| C15 | H123 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H124 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C1G | H126 | sing | 1.08Å | 1.08Å | |
| C1I | H127 | sing | 1.09Å | 1.10Å | |
| C1K | H114 | sing | 1.09Å | 1.10Å | |
| C1K | H214 | sing | 1.09Å | 1.10Å | |
| C1L | H213 | sing | 1.09Å | 1.10Å | |
| C1L | H113 | sing | 1.09Å | 1.10Å | |
| N14 | H125 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C1N | C1M | 179.5° | 179.9° |
| C1K | C1L | C1I | 59.6° | 60.0° |
| C1L | C1K | C1I | 59.8° | 60.0° |
| C1L | C1K | H114 | 120.1° | 117.4° |
| C1L | C1K | H214 | 120.0° | 117.5° |
| C1K | C1L | H213 | 120.1° | 117.5° |
| C1K | C1L | H113 | 120.1° | 117.5° |
| C1L | C1I | O1 | 112.6° | 117.5° |
| C1L | C1I | C1K | 60.6° | 60.0° |
| C1L | C1I | H127 | 117.7° | 117.6° |
| C1I | C1L | H213 | 120.0° | 117.5° |
| C1I | C1L | H113 | 120.1° | 117.5° |
| C1N | C1M | C1H | 120.8° | 120.2° |
| C1N | C1M | C1D | 120.7° | 120.3° |
| O | C1B | N14 | 116.0° | 120.6° |
| O | C1B | C1A | 127.0° | 120.6° |
| N14 | C1B | C1A | 117.1° | 118.8° |
| C1B | N14 | N13 | 124.1° | 121.9° |
| C1B | N14 | H125 | 117.9° | 119.0° |
| C1B | C1A | C15 | 121.3° | 121.8° |
| C1B | C1A | C17 | 118.8° | 118.1° |
| C1A | C15 | C14 | 120.6° | 119.9° |
| C15 | C1A | C17 | 119.9° | 120.0° |
| C1A | C15 | H123 | 119.7° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.7° |
| C14 | C15 | H123 | 119.7° | 120.1° |
| C15 | C14 | H12 | 119.5° | 119.6° |
| N14 | N13 | C18 | 120.6° | 122.6° |
| N13 | N14 | H125 | 117.9° | 119.1° |
| C1A | C17 | C18 | 118.5° | 118.6° |
| C1A | C17 | C16 | 118.1° | 119.7° |
| C14 | C13 | C16 | 118.3° | 120.5° |
| C14 | C13 | C12 | 120.3° | 119.8° |
| C13 | C14 | H12 | 119.5° | 119.6° |
| C1I | O1 | C1H | 125.7° | 117.0° |
| O1 | C1I | C1K | 116.0° | 117.4° |
| O1 | C1I | H127 | 118.9° | 115.6° |
| O1 | C1H | C1M | 118.4° | 120.0° |
| O1 | C1H | C1G | 119.6° | 120.0° |
| C1K | C1I | H127 | 117.7° | 117.5° |
| C1I | C1K | H114 | 120.1° | 117.5° |
| C1I | C1K | H214 | 120.0° | 117.5° |
| N13 | C18 | C17 | 120.9° | 120.0° |
| N13 | C18 | C19 | 118.0° | 120.0° |
| C18 | C17 | C16 | 123.3° | 121.7° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C17 | C16 | C13 | 122.0° | 119.3° |
| C17 | C16 | H124 | 119.0° | 120.4° |
| C16 | C13 | C12 | 121.4° | 119.7° |
| C13 | C16 | H124 | 119.0° | 120.3° |
| C13 | C12 | C1 | 129.6° | 126.4° |
| C13 | C12 | C1C | 125.7° | 126.4° |
| C18 | C19 | N12 | 110.0° | 109.4° |
| C18 | C19 | H21 | 109.3° | 109.4° |
| C18 | C19 | H11 | 109.3° | 109.5° |
| C12 | C1 | N1 | 112.4° | 108.6° |
| C1 | C12 | C1C | 104.7° | 107.2° |
| C12 | C1 | H | 123.8° | 125.7° |
| C1 | N1 | N | 103.5° | 109.2° |
| N1 | C1 | H | 123.8° | 125.7° |
| C19 | N12 | H31 | 109.5° | 109.4° |
| C19 | N12 | H212 | 109.5° | 109.5° |
| C19 | N12 | H112 | 109.4° | 109.5° |
| N12 | C19 | H21 | 109.3° | 109.5° |
| N12 | C19 | H11 | 109.4° | 109.5° |
| C1H | C1M | C1D | 118.6° | 119.5° |
| C1M | C1H | C1G | 122.0° | 119.9° |
| C1M | C1D | C1C | 123.1° | 120.2° |
| C1M | C1D | C1E | 118.5° | 119.6° |
| C12 | C1C | N | 105.8° | 106.9° |
| C12 | C1C | C1D | 135.3° | 126.5° |
| N1 | N | C1C | 113.6° | 108.1° |
| N1 | N | C | 127.2° | 126.0° |
| C1H | C1G | C1F | 119.5° | 120.4° |
| C1H | C1G | H126 | 120.3° | 119.8° |
| N | C1C | C1D | 118.8° | 126.6° |
| C1C | N | C | 119.2° | 125.9° |
| C1C | C1D | C1E | 118.3° | 120.2° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.4° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| C1D | C1E | C1F | 122.5° | 120.1° |
| C1D | C1E | F | 118.7° | 119.9° |
| C1G | C1F | C1E | 118.8° | 120.5° |
| C1G | C1F | CL | 119.8° | 119.7° |
| C1F | C1G | H126 | 120.2° | 119.8° |
| C1F | C1E | F | 118.8° | 120.0° |
| C1E | C1F | CL | 121.3° | 119.8° |
| H31 | N12 | H212 | 109.4° | 109.5° |
| H31 | N12 | H112 | 109.4° | 109.5° |
| H212 | N12 | H112 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H21 | C19 | H11 | 109.5° | 109.5° |
| H114 | C1K | H214 | 109.5° | 115.6° |
| H213 | C1L | H113 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C1N | C1M | C1H | 5.4° | 118.3° |
| N15 | C1N | C1M | C1D | 173.0° | 61.3° |
| C1K | C1L | C1I | H213 | 109.4° | 107.5° |
| C1K | C1L | C1I | H113 | 109.4° | 107.5° |
| C1L | C1K | C1I | O1 | 102.5° | 107.5° |
| C1L | C1K | C1I | H114 | 109.4° | 107.4° |
| C1L | C1K | C1I | H214 | 109.4° | 107.5° |
| C1K | C1L | C1I | H127 | 107.9° | 107.4° |
| C1L | C1K | H114 | H214 | 144.8° | 145.7° |
| C1K | C1L | H213 | H113 | 145.0° | 145.7° |
| C1L | C1I | O1 | H127 | 143.6° | 145.8° |
| C1L | C1I | O1 | C1H | 170.2° | 135.1° |
| C1I | C1L | H213 | H113 | 144.9° | 145.6° |
| C1N | C1M | C1H | O1 | 0.1° | 0.2° |
| C1N | C1M | C1H | C1D | 178.4° | 179.6° |
| C1N | C1M | C1H | C1G | 179.8° | 180.0° |
| C1N | C1M | C1D | C1C | 2.9° | 0.2° |
| C1N | C1M | C1D | C1E | 178.7° | 180.0° |
| O | C1B | N14 | C1A | 179.9° | 179.9° |
| O | C1B | C1A | C15 | 0.2° | 0.0° |
| O | C1B | N14 | N13 | 180.0° | 179.4° |
| O | C1B | C1A | C17 | 179.9° | 179.6° |
| O | C1B | N14 | H125 | 0.0° | 0.0° |
| N14 | C1B | C1A | C15 | 179.9° | 179.9° |
| C1B | N14 | N13 | H125 | 180.0° | 179.4° |
| N14 | C1B | C1A | C17 | 0.3° | 0.3° |
| C1B | N14 | N13 | C18 | 0.1° | 0.8° |
| C1B | C1A | C15 | C17 | 179.7° | 179.6° |
| C1B | C1A | C15 | C14 | 179.9° | 180.0° |
| C1A | C1B | N14 | N13 | 0.1° | 0.5° |
| C1B | C1A | C17 | C18 | 0.2° | 0.3° |
| C1B | C1A | C17 | C16 | 179.8° | 179.7° |
| C1B | C1A | C15 | H123 | 0.2° | 0.3° |
| C1A | C1B | N14 | H125 | 179.8° | 180.0° |
| C1A | C15 | C14 | H123 | 180.0° | 179.7° |
| C1A | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C1A | C17 | C18 | 179.9° | 179.9° |
| C15 | C1A | C17 | C16 | 0.1° | 0.6° |
| C1A | C15 | C14 | H12 | 179.9° | 180.0° |
| C14 | C15 | C1A | C17 | 0.2° | 0.3° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C16 | 0.0° | 0.0° |
| C15 | C14 | C13 | C12 | 179.6° | 179.7° |
| N14 | N13 | C18 | C17 | 0.1° | 0.8° |
| N14 | N13 | C18 | C19 | 179.7° | 179.2° |
| C1A | C17 | C18 | N13 | 0.0° | 0.5° |
| C1A | C17 | C18 | C16 | 180.0° | 179.5° |
| C1A | C17 | C16 | C13 | 0.0° | 0.6° |
| C1A | C17 | C18 | C19 | 179.9° | 179.5° |
| C17 | C1A | C15 | H123 | 179.8° | 180.0° |
| C1A | C17 | C16 | H124 | 180.0° | 179.4° |
| C14 | C13 | C16 | C17 | 0.1° | 0.3° |
| C14 | C13 | C16 | C12 | 179.6° | 179.7° |
| C14 | C13 | C12 | C1 | 149.9° | 130.3° |
| C14 | C13 | C12 | C1C | 30.3° | 49.7° |
| C13 | C14 | C15 | H123 | 179.9° | 179.7° |
| C14 | C13 | C16 | H124 | 179.9° | 179.7° |
| O1 | C1I | C1K | H127 | 149.7° | 144.9° |
| C1I | O1 | C1H | C1M | 153.3° | 174.7° |
| C1I | O1 | C1H | C1G | 26.6° | 5.5° |
| O1 | C1I | C1K | H114 | 6.9° | 145.1° |
| O1 | C1I | C1K | H214 | 148.1° | 0.0° |
| O1 | C1I | C1L | H213 | 142.5° | 0.1° |
| O1 | C1I | C1L | H113 | 1.3° | 145.0° |
| C1H | O1 | C1I | C1K | 122.6° | 156.3° |
| O1 | C1H | C1M | C1G | 179.9° | 179.8° |
| O1 | C1H | C1M | C1D | 178.5° | 179.7° |
| O1 | C1H | C1G | C1F | 180.0° | 180.0° |
| O1 | C1H | C1G | H126 | 0.0° | 0.0° |
| C1H | O1 | C1I | H127 | 26.7° | 10.7° |
| C1I | C1K | H114 | H214 | 144.9° | 145.8° |
| N13 | C18 | C17 | C19 | 179.9° | 180.0° |
| N13 | C18 | C17 | C16 | 180.0° | 180.0° |
| N13 | C18 | C19 | N12 | 22.8° | 0.0° |
| N13 | C18 | C19 | H21 | 142.8° | 120.0° |
| N13 | C18 | C19 | H11 | 97.3° | 120.0° |
| C18 | N13 | N14 | H125 | 180.0° | 179.8° |
| C18 | C17 | C16 | C13 | 180.0° | 180.0° |
| C17 | C18 | C19 | N12 | 157.4° | 180.0° |
| C18 | C17 | C16 | H124 | 0.0° | 0.0° |
| C17 | C18 | C19 | H21 | 37.3° | 60.0° |
| C17 | C18 | C19 | H11 | 82.5° | 60.0° |
| C17 | C16 | C13 | H124 | 180.0° | 180.0° |
| C17 | C16 | C13 | C12 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C13 | C12 | C1 | 30.6° | 50.1° |
| C16 | C13 | C12 | C1C | 149.2° | 130.0° |
| C16 | C13 | C14 | H12 | 180.0° | 180.0° |
| C13 | C12 | C1 | C1C | 179.9° | 179.9° |
| C13 | C12 | C1 | N1 | 179.7° | 179.9° |
| C13 | C12 | C1C | N | 179.4° | 180.0° |
| C13 | C12 | C1C | C1D | 1.0° | 0.0° |
| C13 | C12 | C1 | H | 0.3° | 0.1° |
| C12 | C13 | C14 | H12 | 0.4° | 0.3° |
| C12 | C13 | C16 | H124 | 0.4° | 0.0° |
| C18 | C19 | N12 | H21 | 120.1° | 119.9° |
| C18 | C19 | N12 | H11 | 120.1° | 120.0° |
| C18 | C19 | N12 | H31 | 180.0° | 180.0° |
| C18 | C19 | N12 | H212 | 60.0° | 60.0° |
| C18 | C19 | N12 | H112 | 60.0° | 60.0° |
| C18 | C19 | H21 | H11 | 119.7° | 120.0° |
| C12 | C1 | N1 | H | 180.0° | 180.0° |
| C12 | C1 | N1 | N | 0.3° | 0.0° |
| C1 | C12 | C1C | N | 0.5° | 0.0° |
| C1 | C12 | C1C | C1D | 178.9° | 180.0° |
| N1 | C1 | C12 | C1C | 0.1° | 0.0° |
| C1 | N1 | N | C1C | 0.6° | 0.1° |
| C1 | N1 | N | C | 179.2° | 180.0° |
| C19 | N12 | H31 | H212 | 120.0° | 120.0° |
| C19 | N12 | H31 | H112 | 120.0° | 120.0° |
| C19 | N12 | H212 | H112 | 120.0° | 120.0° |
| N12 | C19 | H21 | H11 | 119.8° | 120.1° |
| C1H | C1M | C1D | C1C | 178.8° | 179.7° |
| C1H | C1M | C1D | C1E | 2.9° | 0.4° |
| C1M | C1H | C1G | C1F | 0.1° | 0.2° |
| C1M | C1H | C1G | H126 | 179.9° | 179.8° |
| C1M | C1D | C1C | C12 | 90.0° | 89.8° |
| C1D | C1M | C1H | C1G | 1.4° | 0.5° |
| C1M | C1D | C1C | N | 91.8° | 90.2° |
| C1M | C1D | C1C | C1E | 175.9° | 179.8° |
| C1M | C1D | C1E | C1F | 3.0° | 0.2° |
| C1M | C1D | C1E | F | 178.5° | 179.8° |
| C12 | C1C | N | N1 | 0.7° | 0.1° |
| C12 | C1C | N | C1D | 178.7° | 180.0° |
| C12 | C1C | N | C | 179.4° | 180.0° |
| C12 | C1C | C1D | C1E | 94.1° | 90.0° |
| C1C | C12 | C1 | H | 179.9° | 180.0° |
| N1 | N | C1C | C | 178.7° | 180.0° |
| N1 | N | C1C | C1D | 179.4° | 179.9° |
| N1 | N | C | H2 | 0.0° | 90.0° |
| N1 | N | C | H1 | 120.0° | 150.0° |
| N1 | N | C | H3 | 120.0° | 30.0° |
| N | N1 | C1 | H | 179.7° | 180.0° |
| C1H | C1G | C1F | H126 | 180.0° | 180.0° |
| C1H | C1G | C1F | C1E | 0.1° | 0.0° |
| C1H | C1G | C1F | CL | 179.8° | 180.0° |
| N | C1C | C1D | C1E | 84.1° | 90.0° |
| C1C | N | C | H2 | 178.5° | 90.0° |
| C1C | N | C | H1 | 58.5° | 30.0° |
| C1C | N | C | H3 | 61.5° | 150.0° |
| C1D | C1C | N | C | 1.9° | 0.0° |
| C1C | C1D | C1E | C1F | 179.1° | 180.0° |
| C1C | C1D | C1E | F | 2.5° | 0.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| C1D | C1E | C1F | C1G | 1.5° | 0.1° |
| C1D | C1E | C1F | F | 178.4° | 180.0° |
| C1D | C1E | C1F | CL | 178.5° | 180.0° |
| C1G | C1F | C1E | CL | 179.9° | 179.9° |
| C1G | C1F | C1E | F | 179.9° | 180.0° |
| C1E | C1F | C1G | H126 | 179.9° | 180.0° |
| F | C1E | C1F | CL | 0.1° | 0.0° |
| CL | C1F | C1G | H126 | 0.2° | 0.0° |
| H31 | N12 | H212 | H112 | 120.0° | 120.0° |
| H31 | N12 | C19 | H21 | 59.9° | 60.1° |
| H31 | N12 | C19 | H11 | 59.9° | 60.0° |
| H212 | N12 | C19 | H21 | 179.9° | 60.0° |
| H212 | N12 | C19 | H11 | 60.1° | 180.0° |
| H112 | N12 | C19 | H21 | 60.0° | 180.0° |
| H112 | N12 | C19 | H11 | 179.9° | 60.0° |
| H123 | C15 | C14 | H12 | 0.1° | 0.3° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H127 | C1I | C1K | H114 | 142.8° | 0.2° |
| H127 | C1I | C1K | H214 | 1.6° | 144.9° |
| H127 | C1I | C1L | H213 | 1.5° | 145.1° |
| H127 | C1I | C1L | H113 | 142.7° | 0.1° |
| H114 | C1K | C1L | H213 | 141.2° | 145.1° |
| H114 | C1K | C1L | H113 | 0.1° | 0.0° |
| H214 | C1K | C1L | H213 | 0.1° | 0.0° |
| H214 | C1K | C1L | H113 | 141.2° | 145.1° |
