86M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.45Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.39Å | |
| O2 | C7 | sing | 1.43Å | 1.43Å | |
| C8 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.52Å | |
| N2 | C13 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | C10A | sing | 1.08Å | 1.08Å | |
| C11 | C11A | sing | 1.08Å | 1.08Å | |
| C12 | C12A | sing | 1.08Å | 1.08Å | |
| C13 | C13A | sing | 1.08Å | 1.08Å | |
| C15 | C15A | sing | 1.08Å | 1.08Å | |
| C1 | HC1A | sing | 1.09Å | 1.10Å | |
| C1 | HC1C | sing | 1.09Å | 1.10Å | |
| C1 | HC1B | sing | 1.09Å | 1.10Å | |
| C3 | HC3A | sing | 1.08Å | 1.08Å | |
| C5 | HC5B | sing | 1.08Å | 1.08Å | |
| C7 | HC7B | sing | 1.09Å | 1.10Å | |
| C7 | HC7A | sing | 1.09Å | 1.10Å | |
| C9 | HC9A | sing | 1.08Å | 1.08Å | |
| C5 | O3 | doub | 1.21Å | 2.13Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.3° | 120.3° |
| C10 | C11 | N1 | 118.8° | 120.6° |
| C11 | C10 | C10A | 120.4° | 119.9° |
| C10 | C11 | C11A | 120.6° | 119.7° |
| C10 | C9 | C8 | 123.0° | 119.7° |
| C9 | C10 | C10A | 120.4° | 119.8° |
| C10 | C9 | HC9A | 118.5° | 120.1° |
| C11 | N1 | C14 | 123.7° | 120.4° |
| C11 | N1 | C12 | 129.2° | 132.6° |
| N1 | C11 | C11A | 120.6° | 119.7° |
| C9 | C8 | C14 | 117.0° | 119.3° |
| C9 | C8 | C7 | 122.1° | 120.3° |
| C8 | C9 | HC9A | 118.5° | 120.2° |
| N3 | C15 | C6 | 125.6° | 120.9° |
| C15 | N3 | C2 | 117.6° | 122.2° |
| N3 | C15 | C15A | 117.2° | 119.6° |
| C15 | C6 | O2 | 120.0° | 120.6° |
| C15 | C6 | C4 | 116.3° | 118.9° |
| C6 | C15 | C15A | 117.2° | 119.5° |
| N3 | C2 | O1 | 117.2° | 119.5° |
| N3 | C2 | C3 | 122.4° | 121.0° |
| C14 | N1 | C12 | 107.0° | 107.0° |
| N1 | C14 | C8 | 118.2° | 119.7° |
| N1 | C14 | N2 | 110.9° | 108.0° |
| N1 | C12 | C13 | 105.3° | 107.2° |
| N1 | C12 | C12A | 127.4° | 126.3° |
| C6 | O2 | C7 | 127.5° | 117.0° |
| O2 | C6 | C4 | 123.7° | 120.5° |
| O2 | C7 | C8 | 111.9° | 109.5° |
| O2 | C7 | HC7B | 108.9° | 109.5° |
| O2 | C7 | HC7A | 108.9° | 109.5° |
| C14 | C8 | C7 | 121.0° | 120.4° |
| C8 | C14 | N2 | 130.8° | 132.3° |
| C8 | C7 | HC7B | 108.9° | 109.4° |
| C8 | C7 | HC7A | 108.9° | 109.5° |
| C6 | C4 | C3 | 118.5° | 118.0° |
| C6 | C4 | C5 | 122.9° | 121.0° |
| C14 | N2 | C13 | 105.4° | 109.2° |
| C12 | C13 | N2 | 111.3° | 108.6° |
| C13 | C12 | C12A | 127.3° | 126.5° |
| C12 | C13 | C13A | 124.4° | 125.7° |
| O1 | C2 | C3 | 120.3° | 119.5° |
| C2 | O1 | C1 | 117.0° | 117.0° |
| C2 | C3 | C4 | 119.5° | 119.0° |
| C2 | C3 | HC3A | 120.2° | 120.5° |
| O1 | C1 | HC1A | 109.5° | 109.5° |
| O1 | C1 | HC1C | 109.5° | 109.5° |
| O1 | C1 | HC1B | 109.5° | 109.5° |
| C3 | C4 | C5 | 118.6° | 121.0° |
| C4 | C3 | HC3A | 120.3° | 120.5° |
| C4 | C5 | HC5B | 97.8° | 120.0° |
| C4 | C5 | O3 | 164.5° | 120.0° |
| N2 | C13 | C13A | 124.3° | 125.7° |
| HC1A | C1 | HC1C | 109.4° | 109.4° |
| HC1A | C1 | HC1B | 109.5° | 109.5° |
| HC1C | C1 | HC1B | 109.4° | 109.5° |
| HC5B | C5 | O3 | 97.8° | 120.0° |
| HC7B | C7 | HC7A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | C10A | 180.0° | 179.8° |
| C10 | C11 | N1 | C11A | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C11 | N1 | C14 | 0.1° | 0.0° |
| C10 | C11 | N1 | C12 | 180.0° | 180.0° |
| C11 | C10 | C9 | HC9A | 179.9° | 180.0° |
| C9 | C10 | C11 | N1 | 0.1° | 0.0° |
| C10 | C9 | C8 | HC9A | 180.0° | 179.9° |
| C10 | C9 | C8 | C14 | 0.0° | 0.1° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | C10 | C11 | C11A | 179.9° | 180.0° |
| C11 | N1 | C14 | C12 | 180.0° | 180.0° |
| C11 | N1 | C14 | C8 | 0.0° | 0.0° |
| C11 | N1 | C14 | N2 | 180.0° | 180.0° |
| C11 | N1 | C12 | C13 | 180.0° | 179.9° |
| N1 | C11 | C10 | C10A | 179.9° | 179.8° |
| C11 | N1 | C12 | C12A | 0.0° | 0.1° |
| C9 | C8 | C14 | N1 | 0.0° | 0.0° |
| C9 | C8 | C7 | O2 | 0.0° | 0.1° |
| C9 | C8 | C14 | C7 | 180.0° | 179.9° |
| C9 | C8 | C14 | N2 | 180.0° | 179.9° |
| C8 | C9 | C10 | C10A | 179.9° | 179.7° |
| C9 | C8 | C7 | HC7B | 120.4° | 120.1° |
| C9 | C8 | C7 | HC7A | 120.3° | 119.9° |
| N3 | C15 | C6 | C15A | 180.0° | 179.8° |
| N3 | C15 | C6 | O2 | 180.0° | 180.0° |
| N3 | C15 | C6 | C4 | 0.1° | 0.0° |
| C15 | N3 | C2 | O1 | 180.0° | 180.0° |
| C15 | N3 | C2 | C3 | 0.2° | 0.1° |
| C6 | C15 | N3 | C2 | 0.0° | 0.0° |
| C15 | C6 | O2 | C4 | 179.9° | 180.0° |
| C15 | C6 | O2 | C7 | 180.0° | 0.0° |
| C15 | C6 | C4 | C3 | 0.4° | 0.0° |
| C15 | C6 | C4 | C5 | 179.9° | 180.0° |
| N3 | C2 | O1 | C3 | 179.8° | 180.0° |
| N3 | C2 | O1 | C1 | 180.0° | 0.0° |
| N3 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | N3 | C15 | C15A | 180.0° | 179.8° |
| N3 | C2 | C3 | HC3A | 179.5° | 179.9° |
| N1 | C14 | C8 | N2 | 180.0° | 180.0° |
| N1 | C14 | C8 | C7 | 180.0° | 179.9° |
| C14 | N1 | C12 | C13 | 0.0° | 0.0° |
| N1 | C14 | N2 | C13 | 0.0° | 0.0° |
| C14 | N1 | C11 | C11A | 179.9° | 180.0° |
| C14 | N1 | C12 | C12A | 180.0° | 180.0° |
| C12 | N1 | C14 | C8 | 180.0° | 180.0° |
| C12 | N1 | C14 | N2 | 0.0° | 0.0° |
| N1 | C12 | C13 | C12A | 180.0° | 180.0° |
| N1 | C12 | C13 | N2 | 0.0° | 0.0° |
| C12 | N1 | C11 | C11A | 0.0° | 0.1° |
| N1 | C12 | C13 | C13A | 180.0° | 180.0° |
| C6 | O2 | C7 | C8 | 180.0° | 180.0° |
| O2 | C6 | C4 | C3 | 179.8° | 180.0° |
| O2 | C6 | C4 | C5 | 0.2° | 0.0° |
| O2 | C6 | C15 | C15A | 0.0° | 0.2° |
| C6 | O2 | C7 | HC7B | 59.7° | 60.0° |
| C6 | O2 | C7 | HC7A | 59.6° | 60.0° |
| O2 | C7 | C8 | C14 | 180.0° | 180.0° |
| O2 | C7 | C8 | HC7B | 120.3° | 120.0° |
| O2 | C7 | C8 | HC7A | 120.4° | 120.0° |
| C7 | O2 | C6 | C4 | 0.2° | 180.0° |
| O2 | C7 | HC7B | HC7A | 118.9° | 120.0° |
| C8 | C14 | N2 | C13 | 180.0° | 180.0° |
| C14 | C8 | C7 | HC7B | 59.7° | 60.0° |
| C14 | C8 | C7 | HC7A | 59.7° | 59.9° |
| C14 | C8 | C9 | HC9A | 179.9° | 180.0° |
| C7 | C8 | C14 | N2 | 0.0° | 0.0° |
| C8 | C7 | HC7B | HC7A | 118.9° | 120.0° |
| C7 | C8 | C9 | HC9A | 0.1° | 0.1° |
| C6 | C4 | C3 | C2 | 0.6° | 0.0° |
| C6 | C4 | C3 | C5 | 179.6° | 180.0° |
| C4 | C6 | C15 | C15A | 179.9° | 179.8° |
| C6 | C4 | C3 | HC3A | 179.4° | 180.0° |
| C6 | C4 | C5 | HC5B | 62.4° | 180.0° |
| C6 | C4 | C5 | O3 | 117.6° | 0.0° |
| C14 | N2 | C13 | C12 | 0.0° | 0.0° |
| C14 | N2 | C13 | C13A | 180.0° | 180.0° |
| C12 | C13 | N2 | C13A | 180.0° | 180.0° |
| O1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | O1 | C1 | HC1A | 180.0° | 180.0° |
| C2 | O1 | C1 | HC1C | 60.0° | 60.0° |
| C2 | O1 | C1 | HC1B | 60.0° | 60.0° |
| O1 | C2 | C3 | HC3A | 0.3° | 0.0° |
| C3 | C2 | O1 | C1 | 0.2° | 180.0° |
| C2 | C3 | C4 | HC3A | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| O1 | C1 | HC1A | HC1C | 120.0° | 120.0° |
| O1 | C1 | HC1A | HC1B | 120.0° | 120.0° |
| O1 | C1 | HC1C | HC1B | 120.0° | 120.0° |
| C3 | C4 | C5 | HC5B | 118.1° | 0.0° |
| C3 | C4 | C5 | O3 | 61.9° | 180.0° |
| C5 | C4 | C3 | HC3A | 0.2° | 0.0° |
| C4 | C5 | HC5B | O3 | 180.0° | 180.0° |
| N2 | C13 | C12 | C12A | 180.0° | 180.0° |
| C10A | C10 | C11 | C11A | 0.1° | 0.2° |
| C10A | C10 | C9 | HC9A | 0.1° | 0.2° |
| C12A | C12 | C13 | C13A | 0.0° | 0.0° |
| HC1A | C1 | HC1C | HC1B | 119.9° | 120.0° |
