97L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C1M | trip | 1.14Å | 1.14Å | |
| C1M | C1E | sing | 1.43Å | 1.43Å | |
| O | C18 | doub | 1.22Å | 1.25Å | |
| C18 | N1 | sing | 1.35Å | 1.38Å | |
| C18 | C14 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.38Å | |
| C14 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| N | C17 | doub | 1.30Å | 1.31Å | |
| C13 | C17 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.48Å | |
| C17 | C19 | sing | 1.51Å | 1.53Å | |
| C1A | C | sing | 1.41Å | 1.41Å | Aromatic |
| C1A | N13 | doub | 1.31Å | 1.32Å | Aromatic |
| C1E | C1F | sing | 1.46Å | 1.42Å | Aromatic |
| C1E | C1D | doub | 1.37Å | 1.37Å | Aromatic |
| C | C1B | doub | 1.39Å | 1.39Å | Aromatic |
| C1H | C1F | doub | 1.41Å | 1.41Å | Aromatic |
| C1H | C1I | sing | 1.37Å | 1.38Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | N12 | sing | 1.47Å | 1.46Å | |
| C1B | N14 | sing | 1.37Å | 1.36Å | Aromatic |
| C1B | C1D | sing | 1.47Å | 1.45Å | |
| C1F | C1G | sing | 1.39Å | 1.38Å | Aromatic |
| N14 | C1C | sing | 1.46Å | 1.45Å | |
| C1I | C1L | doub | 1.39Å | 1.40Å | Aromatic |
| C1D | S | sing | 1.75Å | 1.75Å | Aromatic |
| C1G | S | sing | 1.76Å | 1.73Å | Aromatic |
| C1G | C1K | doub | 1.40Å | 1.39Å | Aromatic |
| C1L | C1K | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | H123 | sing | 0.97Å | 1.00Å | |
| N12 | H21 | sing | 1.01Å | 1.00Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C1A | H124 | sing | 1.08Å | 1.08Å | |
| C1C | H113 | sing | 1.09Å | 1.10Å | |
| C1C | H212 | sing | 1.09Å | 1.10Å | |
| C1C | H31 | sing | 1.09Å | 1.10Å | |
| C1H | H125 | sing | 1.08Å | 1.08Å | |
| C1I | H126 | sing | 1.08Å | 1.08Å | |
| C1K | H128 | sing | 1.08Å | 1.08Å | |
| C1L | H127 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C1M | C1E | 179.2° | 180.0° |
| C1M | C1E | C1F | 122.1° | 123.1° |
| C1M | C1E | C1D | 124.2° | 123.1° |
| O | C18 | N1 | 116.5° | 120.6° |
| O | C18 | C14 | 126.5° | 120.6° |
| N1 | C18 | C14 | 116.9° | 118.8° |
| C18 | N1 | N | 123.9° | 121.8° |
| C18 | N1 | H123 | 118.0° | 119.1° |
| C18 | C14 | C15 | 122.2° | 121.9° |
| C18 | C14 | C13 | 119.3° | 118.1° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C15 | C14 | C13 | 118.5° | 120.0° |
| C14 | C15 | H1 | 119.4° | 120.0° |
| C15 | C16 | C1 | 121.8° | 120.7° |
| C16 | C15 | H1 | 119.4° | 120.1° |
| C15 | C16 | H12 | 119.1° | 119.6° |
| N1 | N | C17 | 120.1° | 122.7° |
| N | N1 | H123 | 118.1° | 119.1° |
| C14 | C13 | C17 | 117.8° | 118.6° |
| C14 | C13 | C12 | 119.5° | 119.6° |
| C16 | C1 | C12 | 116.9° | 120.5° |
| C16 | C1 | C | 122.0° | 119.7° |
| C1 | C16 | H12 | 119.1° | 119.7° |
| N | C17 | C13 | 121.9° | 119.9° |
| N | C17 | C19 | 120.1° | 120.0° |
| C17 | C13 | C12 | 122.7° | 121.7° |
| C13 | C17 | C19 | 117.9° | 120.0° |
| C13 | C12 | C1 | 122.2° | 119.3° |
| C13 | C12 | H | 118.9° | 120.3° |
| C12 | C1 | C | 121.0° | 119.8° |
| C1 | C12 | H | 118.9° | 120.3° |
| C1 | C | C1A | 127.9° | 126.4° |
| C1 | C | C1B | 127.2° | 126.4° |
| C17 | C19 | N12 | 111.1° | 109.5° |
| C17 | C19 | H11 | 109.0° | 109.4° |
| C17 | C19 | H2 | 109.1° | 109.5° |
| C | C1A | N13 | 112.0° | 108.7° |
| C1A | C | C1B | 104.7° | 107.2° |
| C | C1A | H124 | 124.0° | 125.7° |
| C1A | N13 | N14 | 104.3° | 109.2° |
| N13 | C1A | H124 | 124.0° | 125.7° |
| C1F | C1E | C1D | 113.7° | 113.8° |
| C1E | C1F | C1H | 128.5° | 128.8° |
| C1E | C1F | C1G | 112.7° | 112.2° |
| C1E | C1D | C1B | 127.1° | 124.6° |
| C1E | C1D | S | 110.2° | 110.9° |
| C | C1B | N14 | 105.7° | 106.9° |
| C | C1B | C1D | 135.1° | 126.6° |
| C1F | C1H | C1I | 120.3° | 120.4° |
| C1H | C1F | C1G | 118.8° | 119.0° |
| C1F | C1H | H125 | 119.9° | 119.8° |
| C1H | C1I | C1L | 119.8° | 120.3° |
| C1I | C1H | H125 | 119.8° | 119.8° |
| C1H | C1I | H126 | 120.1° | 119.8° |
| N13 | N14 | C1B | 113.3° | 108.0° |
| N13 | N14 | C1C | 122.1° | 126.0° |
| C19 | N12 | H21 | 109.5° | 111.0° |
| C19 | N12 | H3 | 109.5° | 111.0° |
| N12 | C19 | H11 | 109.1° | 109.5° |
| N12 | C19 | H2 | 109.1° | 109.5° |
| N14 | C1B | C1D | 119.2° | 126.5° |
| C1B | N14 | C1C | 124.6° | 126.0° |
| C1B | C1D | S | 122.7° | 124.5° |
| C1F | C1G | S | 111.0° | 110.5° |
| C1F | C1G | C1K | 121.3° | 119.7° |
| N14 | C1C | H113 | 109.5° | 109.4° |
| N14 | C1C | H212 | 109.5° | 109.5° |
| N14 | C1C | H31 | 109.5° | 109.5° |
| C1I | C1L | C1K | 120.6° | 120.2° |
| C1L | C1I | H126 | 120.1° | 119.9° |
| C1I | C1L | H127 | 119.7° | 119.9° |
| C1D | S | C1G | 92.3° | 92.7° |
| S | C1G | C1K | 127.6° | 129.8° |
| C1G | C1K | C1L | 119.1° | 120.4° |
| C1G | C1K | H128 | 120.4° | 119.8° |
| C1L | C1K | H128 | 120.5° | 119.8° |
| C1K | C1L | H127 | 119.7° | 119.9° |
| H21 | N12 | H3 | 109.5° | 111.0° |
| H11 | C19 | H2 | 109.5° | 109.5° |
| H113 | C1C | H212 | 109.4° | 109.4° |
| H113 | C1C | H31 | 109.5° | 109.5° |
| H212 | C1C | H31 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C1M | C1E | C1F | 17.2° | 142.1° |
| N15 | C1M | C1E | C1D | 163.9° | 37.9° |
| C1M | C1E | C1F | C1D | 179.0° | 180.0° |
| C1M | C1E | C1F | C1H | 0.0° | 0.1° |
| C1M | C1E | C1D | C1B | 3.0° | 0.0° |
| C1M | C1E | C1F | C1G | 179.8° | 180.0° |
| C1M | C1E | C1D | S | 179.5° | 180.0° |
| O | C18 | N1 | C14 | 179.3° | 180.0° |
| O | C18 | C14 | C15 | 1.0° | 0.3° |
| O | C18 | N1 | N | 179.6° | 180.0° |
| O | C18 | C14 | C13 | 179.9° | 179.4° |
| O | C18 | N1 | H123 | 0.4° | 0.4° |
| N1 | C18 | C14 | C15 | 179.7° | 179.7° |
| C18 | N1 | N | H123 | 180.0° | 179.6° |
| N1 | C18 | C14 | C13 | 0.6° | 0.6° |
| C18 | N1 | N | C17 | 0.7° | 0.3° |
| C18 | C14 | C15 | C13 | 179.1° | 179.1° |
| C18 | C14 | C15 | C16 | 179.9° | 179.2° |
| C14 | C18 | N1 | N | 1.1° | 0.0° |
| C18 | C14 | C13 | C17 | 0.2° | 0.8° |
| C18 | C14 | C13 | C12 | 179.9° | 179.2° |
| C14 | C18 | N1 | H123 | 178.9° | 179.7° |
| C18 | C14 | C15 | H1 | 0.2° | 0.9° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | C1 | 0.2° | 0.0° |
| C15 | C14 | C13 | C17 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.1° |
| C14 | C15 | C16 | H12 | 179.8° | 179.9° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C15 | C16 | C1 | H12 | 180.0° | 180.0° |
| C15 | C16 | C1 | C12 | 1.0° | 0.0° |
| C15 | C16 | C1 | C | 177.5° | 180.0° |
| N1 | N | C17 | C13 | 0.2° | 0.1° |
| N1 | N | C17 | C19 | 179.2° | 179.5° |
| C14 | C13 | C17 | N | 0.7° | 0.5° |
| C14 | C13 | C17 | C12 | 179.9° | 180.0° |
| C14 | C13 | C12 | C1 | 0.2° | 0.0° |
| C14 | C13 | C17 | C19 | 179.6° | 179.9° |
| C13 | C14 | C15 | H1 | 179.3° | 180.0° |
| C14 | C13 | C12 | H | 179.8° | 180.0° |
| C16 | C1 | C12 | C13 | 0.8° | 0.1° |
| C16 | C1 | C12 | C | 176.6° | 179.9° |
| C16 | C1 | C | C1A | 153.0° | 130.3° |
| C16 | C1 | C | C1B | 31.6° | 50.1° |
| C1 | C16 | C15 | H1 | 179.7° | 180.0° |
| C16 | C1 | C12 | H | 179.2° | 180.0° |
| N | C17 | C13 | C19 | 179.0° | 179.5° |
| N | C17 | C13 | C12 | 179.5° | 179.5° |
| N | C17 | C19 | N12 | 5.5° | 0.5° |
| C17 | N | N1 | H123 | 179.4° | 180.0° |
| N | C17 | C19 | H11 | 125.7° | 119.5° |
| N | C17 | C19 | H2 | 114.8° | 120.5° |
| C17 | C13 | C12 | C1 | 179.7° | 180.0° |
| C13 | C17 | C19 | N12 | 173.5° | 180.0° |
| C17 | C13 | C12 | H | 0.3° | 0.0° |
| C13 | C17 | C19 | H11 | 53.3° | 60.0° |
| C13 | C17 | C19 | H2 | 66.2° | 60.0° |
| C13 | C12 | C1 | H | 180.0° | 180.0° |
| C13 | C12 | C1 | C | 177.4° | 180.0° |
| C12 | C13 | C17 | C19 | 0.5° | 0.1° |
| C12 | C1 | C | C1A | 30.5° | 49.6° |
| C12 | C1 | C | C1B | 144.9° | 130.0° |
| C12 | C1 | C16 | H12 | 179.0° | 180.0° |
| C1 | C | C1A | C1B | 176.2° | 179.7° |
| C1 | C | C1A | N13 | 177.4° | 179.7° |
| C1 | C | C1B | N14 | 177.8° | 179.9° |
| C1 | C | C1B | C1D | 4.2° | 0.2° |
| C | C1 | C12 | H | 2.6° | 0.0° |
| C | C1 | C16 | H12 | 2.4° | 0.0° |
| C1 | C | C1A | H124 | 2.6° | 0.4° |
| C17 | C19 | N12 | H11 | 120.2° | 119.9° |
| C17 | C19 | N12 | H2 | 120.3° | 120.0° |
| C17 | C19 | N12 | H21 | 180.0° | 180.0° |
| C17 | C19 | N12 | H3 | 60.0° | 56.0° |
| C17 | C19 | H11 | H2 | 119.2° | 120.0° |
| C | C1A | N13 | H124 | 180.0° | 179.9° |
| C | C1A | N13 | N14 | 0.3° | 0.2° |
| C1A | C | C1B | N14 | 1.6° | 0.3° |
| C1A | C | C1B | C1D | 179.6° | 179.8° |
| N13 | C1A | C | C1B | 1.2° | 0.1° |
| C1A | N13 | N14 | C1B | 0.8° | 0.4° |
| C1A | N13 | N14 | C1C | 179.8° | 180.0° |
| C1E | C1F | C1H | C1G | 179.7° | 179.9° |
| C1E | C1F | C1H | C1I | 179.8° | 180.0° |
| C1F | C1E | C1D | C1B | 178.0° | 180.0° |
| C1F | C1E | C1D | S | 0.5° | 0.0° |
| C1E | C1F | C1G | S | 0.6° | 0.1° |
| C1E | C1F | C1G | C1K | 179.7° | 180.0° |
| C1E | C1F | C1H | H125 | 0.2° | 0.1° |
| C1E | C1D | C1B | C | 78.6° | 126.3° |
| C1D | C1E | C1F | C1H | 179.0° | 179.9° |
| C1E | C1D | C1B | N14 | 99.2° | 53.6° |
| C1E | C1D | C1B | S | 177.3° | 180.0° |
| C1D | C1E | C1F | C1G | 0.7° | 0.1° |
| C1E | C1D | S | C1G | 0.1° | 0.0° |
| C | C1B | N14 | N13 | 1.6° | 0.4° |
| C | C1B | N14 | C1D | 178.4° | 179.9° |
| C | C1B | N14 | C1C | 179.5° | 180.0° |
| C | C1B | C1D | S | 104.2° | 53.7° |
| C1B | C | C1A | H124 | 178.8° | 180.0° |
| C1F | C1H | C1I | H125 | 180.0° | 180.0° |
| C1F | C1H | C1I | C1L | 0.4° | 0.0° |
| C1H | C1F | C1G | S | 179.2° | 179.9° |
| C1H | C1F | C1G | C1K | 0.1° | 0.1° |
| C1F | C1H | C1I | H126 | 179.6° | 179.9° |
| C1I | C1H | C1F | C1G | 0.1° | 0.1° |
| C1H | C1I | C1L | H126 | 180.0° | 179.9° |
| C1H | C1I | C1L | C1K | 1.1° | 0.0° |
| C1H | C1I | C1L | H127 | 178.9° | 180.0° |
| N13 | N14 | C1B | C1C | 178.9° | 179.6° |
| N13 | N14 | C1B | C1D | 179.9° | 179.7° |
| N14 | N13 | C1A | H124 | 179.7° | 179.7° |
| N13 | N14 | C1C | H113 | 0.0° | 85.2° |
| N13 | N14 | C1C | H212 | 120.0° | 34.8° |
| N13 | N14 | C1C | H31 | 120.0° | 154.8° |
| C19 | N12 | H21 | H3 | 120.0° | 124.0° |
| N12 | C19 | H11 | H2 | 119.3° | 120.1° |
| N14 | C1B | C1D | S | 78.1° | 126.4° |
| C1B | N14 | C1C | H113 | 178.9° | 95.2° |
| C1B | N14 | C1C | H212 | 61.1° | 144.8° |
| C1B | N14 | C1C | H31 | 58.9° | 24.7° |
| C1D | C1B | N14 | C1C | 1.1° | 0.1° |
| C1B | C1D | S | C1G | 177.8° | 180.0° |
| C1F | C1G | S | C1D | 0.3° | 0.0° |
| C1F | C1G | S | C1K | 179.0° | 180.0° |
| C1F | C1G | C1K | C1L | 0.7° | 0.1° |
| C1G | C1F | C1H | H125 | 179.9° | 179.9° |
| C1F | C1G | C1K | H128 | 179.3° | 179.9° |
| N14 | C1C | H113 | H212 | 120.0° | 120.0° |
| N14 | C1C | H113 | H31 | 120.0° | 120.0° |
| N14 | C1C | H212 | H31 | 120.0° | 120.0° |
| C1I | C1L | C1K | C1G | 1.2° | 0.0° |
| C1I | C1L | C1K | H127 | 180.0° | 180.0° |
| C1L | C1I | C1H | H125 | 179.6° | 180.0° |
| C1I | C1L | C1K | H128 | 178.8° | 180.0° |
| C1D | S | C1G | C1K | 179.3° | 180.0° |
| S | C1G | C1K | C1L | 179.6° | 180.0° |
| S | C1G | C1K | H128 | 0.4° | 0.0° |
| C1G | C1K | C1L | H128 | 180.0° | 180.0° |
| C1G | C1K | C1L | H127 | 178.8° | 180.0° |
| C1K | C1L | C1I | H126 | 178.9° | 180.0° |
| H21 | N12 | C19 | H11 | 59.8° | 60.1° |
| H21 | N12 | C19 | H2 | 59.7° | 60.0° |
| H3 | N12 | C19 | H11 | 179.8° | 63.9° |
| H3 | N12 | C19 | H2 | 60.3° | 176.0° |
| H1 | C15 | C16 | H12 | 0.3° | 0.0° |
| H113 | C1C | H212 | H31 | 120.0° | 120.0° |
| H125 | C1H | C1I | H126 | 0.4° | 0.1° |
| H126 | C1I | C1L | H127 | 1.1° | 0.1° |
| H128 | C1K | C1L | H127 | 1.2° | 0.0° |
