391
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C31 | doub | 1.40Å | 1.43Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.42Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | O39 | sing | 1.36Å | 1.36Å | |
| C35 | C34 | doub | 1.38Å | 1.42Å | Aromatic |
| O39 | C38 | sing | 1.44Å | 1.44Å | |
| C38 | O37 | sing | 1.44Å | 1.44Å | |
| C38 | H381 | sing | 1.10Å | 1.10Å | |
| C38 | H382 | sing | 1.10Å | 1.10Å | |
| O37 | C34 | sing | 1.36Å | 1.36Å | |
| C34 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C33 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | sing | 1.41Å | 1.43Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| C31 | O28 | sing | 1.36Å | 1.40Å | |
| O28 | C23 | sing | 1.38Å | 1.39Å | |
| C23 | C24 | doub | 1.37Å | 1.41Å | Aromatic |
| C23 | N22 | sing | 1.34Å | 1.37Å | Aromatic |
| N22 | C21 | doub | 1.35Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | sing | 1.49Å | 1.53Å | |
| C25 | N26 | doub | 1.35Å | 1.37Å | Aromatic |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C27 | H273 | sing | 1.10Å | 1.10Å | |
| N26 | C21 | sing | 1.35Å | 1.36Å | Aromatic |
| C21 | O17 | sing | 1.38Å | 1.39Å | |
| O17 | C14 | sing | 1.38Å | 1.39Å | |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C11 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | NFE | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| NFE | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C36 | C35 | 120.7° | 117.6° |
| C31 | C36 | H36 | 119.6° | 121.2° |
| C36 | C31 | C32 | 119.1° | 120.6° |
| C36 | C31 | O28 | 121.0° | 119.8° |
| C35 | C36 | H36 | 119.7° | 121.2° |
| C36 | C35 | O39 | 131.0° | 125.9° |
| C36 | C35 | C34 | 119.9° | 121.8° |
| O39 | C35 | C34 | 109.2° | 112.3° |
| C35 | O39 | C38 | 106.7° | 101.0° |
| C35 | C34 | O37 | 109.0° | 112.3° |
| C35 | C34 | C33 | 119.8° | 121.7° |
| O39 | C38 | O37 | 106.9° | 113.3° |
| O39 | C38 | H381 | 110.3° | 108.7° |
| O39 | C38 | H382 | 110.9° | 108.7° |
| O37 | C38 | H381 | 110.3° | 108.6° |
| O37 | C38 | H382 | 110.9° | 108.6° |
| C38 | O37 | C34 | 106.7° | 101.0° |
| H381 | C38 | H382 | 107.5° | 108.7° |
| O37 | C34 | C33 | 131.1° | 125.9° |
| C34 | C33 | C32 | 120.4° | 117.7° |
| C34 | C33 | H33 | 119.8° | 121.5° |
| C32 | C33 | H33 | 119.8° | 120.8° |
| C33 | C32 | C31 | 120.2° | 120.6° |
| C33 | C32 | H32 | 119.9° | 119.5° |
| C31 | C32 | H32 | 119.9° | 119.9° |
| C32 | C31 | O28 | 119.9° | 119.6° |
| C31 | O28 | C23 | 114.5° | 117.7° |
| O28 | C23 | C24 | 120.5° | 118.6° |
| O28 | C23 | N22 | 119.8° | 116.5° |
| C24 | C23 | N22 | 119.6° | 124.8° |
| C23 | C24 | C25 | 117.5° | 115.1° |
| C23 | C24 | H24 | 121.3° | 122.6° |
| C23 | N22 | C21 | 122.0° | 114.4° |
| N22 | C21 | N26 | 119.2° | 127.0° |
| N22 | C21 | O17 | 120.9° | 116.6° |
| C25 | C24 | H24 | 121.2° | 122.3° |
| C24 | C25 | C27 | 119.9° | 119.5° |
| C24 | C25 | N26 | 120.4° | 123.7° |
| C27 | C25 | N26 | 119.7° | 116.8° |
| C25 | C27 | H271 | 109.5° | 110.4° |
| C25 | C27 | H272 | 109.5° | 111.2° |
| C25 | C27 | H273 | 109.4° | 111.2° |
| C25 | N26 | C21 | 121.2° | 115.0° |
| H271 | C27 | H272 | 109.5° | 108.5° |
| H271 | C27 | H273 | 109.5° | 108.5° |
| H272 | C27 | H273 | 109.5° | 106.8° |
| N26 | C21 | O17 | 119.9° | 116.5° |
| C21 | O17 | C14 | 114.7° | 117.1° |
| O17 | C14 | C15 | 119.8° | 119.4° |
| O17 | C14 | C13 | 120.8° | 119.4° |
| C15 | C14 | C13 | 119.4° | 121.2° |
| C14 | C15 | C16 | 120.3° | 119.4° |
| C14 | C15 | H15 | 119.8° | 120.9° |
| C14 | C13 | C12 | 120.2° | 119.3° |
| C14 | C13 | H13 | 119.9° | 121.0° |
| C16 | C15 | H15 | 119.8° | 119.7° |
| C15 | C16 | C11 | 120.9° | 120.0° |
| C15 | C16 | H16 | 119.6° | 119.2° |
| C11 | C16 | H16 | 119.5° | 120.8° |
| C16 | C11 | C12 | 118.2° | 120.0° |
| C16 | C11 | N3 | 121.1° | 120.0° |
| C12 | C13 | H13 | 119.9° | 119.7° |
| C13 | C12 | C11 | 121.0° | 120.0° |
| C13 | C12 | H12 | 119.5° | 119.2° |
| C11 | C12 | H12 | 119.5° | 120.8° |
| C12 | C11 | N3 | 120.7° | 120.0° |
| C11 | N3 | C4 | 127.3° | 126.6° |
| C11 | N3 | C2 | 126.7° | 126.5° |
| C4 | N3 | C2 | 105.9° | 106.9° |
| N3 | C4 | C5 | 108.8° | 105.1° |
| N3 | C4 | H4 | 125.6° | 122.6° |
| N3 | C2 | NFE | 109.2° | 112.1° |
| N3 | C2 | H2 | 125.4° | 122.5° |
| C5 | C4 | H4 | 125.6° | 132.3° |
| C4 | C5 | NFE | 108.2° | 111.2° |
| C4 | C5 | H5 | 125.9° | 127.5° |
| NFE | C5 | H5 | 125.9° | 121.3° |
| C5 | NFE | C2 | 107.8° | 104.7° |
| NFE | C2 | H2 | 125.4° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C36 | C35 | H36 | 180.0° | 180.0° |
| C31 | C36 | C35 | O39 | 178.6° | 180.0° |
| C31 | C36 | C35 | C34 | 0.2° | 0.0° |
| C36 | C31 | C32 | C33 | 0.2° | 0.1° |
| C36 | C31 | C32 | O28 | 176.9° | 180.0° |
| C36 | C31 | C32 | H32 | 179.8° | 179.9° |
| C36 | C31 | O28 | C23 | 83.2° | 90.0° |
| C36 | C35 | O39 | C34 | 178.9° | 180.0° |
| C36 | C35 | O39 | C38 | 173.4° | 180.0° |
| C36 | C35 | C34 | O37 | 178.4° | 180.0° |
| C36 | C35 | C34 | C33 | 0.2° | 0.0° |
| C35 | C36 | C31 | C32 | 0.0° | 0.0° |
| C35 | C36 | C31 | O28 | 176.8° | 180.0° |
| H36 | C36 | C35 | O39 | 1.4° | 0.0° |
| H36 | C36 | C35 | C34 | 179.8° | 180.0° |
| H36 | C36 | C31 | C32 | 180.0° | 180.0° |
| H36 | C36 | C31 | O28 | 3.2° | 0.0° |
| C35 | O39 | C38 | O37 | 11.2° | 0.0° |
| C35 | O39 | C38 | H381 | 131.2° | 120.9° |
| C35 | O39 | C38 | H382 | 109.8° | 120.9° |
| O39 | C35 | C34 | O37 | 2.5° | 0.0° |
| O39 | C35 | C34 | C33 | 178.8° | 180.0° |
| C34 | C35 | O39 | C38 | 5.5° | 0.0° |
| C35 | C34 | O37 | C38 | 9.5° | 0.0° |
| C35 | C34 | O37 | C33 | 178.4° | 180.0° |
| C35 | C34 | C33 | C32 | 0.0° | 0.1° |
| C35 | C34 | C33 | H33 | 180.0° | 180.0° |
| O39 | C38 | O37 | H381 | 120.0° | 120.9° |
| O39 | C38 | O37 | H382 | 121.0° | 121.0° |
| O39 | C38 | H381 | H382 | 121.1° | 118.2° |
| O39 | C38 | O37 | C34 | 12.7° | 0.0° |
| O37 | C38 | H381 | H382 | 121.0° | 118.1° |
| C38 | O37 | C34 | C33 | 172.1° | 180.0° |
| H381 | C38 | O37 | C34 | 132.7° | 120.9° |
| H382 | C38 | O37 | C34 | 108.3° | 121.0° |
| O37 | C34 | C33 | C32 | 178.3° | 180.0° |
| O37 | C34 | C33 | H33 | 1.7° | 0.0° |
| C34 | C33 | C32 | H33 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 0.2° | 0.1° |
| C34 | C33 | C32 | H32 | 179.8° | 179.9° |
| C33 | C32 | C31 | H32 | 180.0° | 179.9° |
| C33 | C32 | C31 | O28 | 176.6° | 179.9° |
| H33 | C33 | C32 | C31 | 179.8° | 180.0° |
| H33 | C33 | C32 | H32 | 0.2° | 0.1° |
| C32 | C31 | O28 | C23 | 100.0° | 90.0° |
| H32 | C32 | C31 | O28 | 3.4° | 0.1° |
| C31 | O28 | C23 | C24 | 141.4° | 179.9° |
| C31 | O28 | C23 | N22 | 40.2° | 0.0° |
| O28 | C23 | C24 | N22 | 178.4° | 179.9° |
| O28 | C23 | N22 | C21 | 178.8° | 180.0° |
| O28 | C23 | C24 | C25 | 178.8° | 180.0° |
| O28 | C23 | C24 | H24 | 1.2° | 0.1° |
| C24 | C23 | N22 | C21 | 0.4° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C27 | 179.6° | 179.9° |
| C23 | C24 | C25 | N26 | 0.2° | 0.0° |
| N22 | C23 | C24 | C25 | 0.4° | 0.1° |
| N22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | N22 | C21 | N26 | 0.2° | 0.1° |
| C23 | N22 | C21 | O17 | 178.5° | 180.0° |
| N22 | C21 | N26 | C25 | 0.1° | 0.1° |
| N22 | C21 | N26 | O17 | 178.4° | 179.9° |
| N22 | C21 | O17 | C14 | 23.7° | 0.1° |
| C24 | C25 | C27 | N26 | 179.8° | 179.9° |
| C24 | C25 | C27 | H271 | 99.0° | 91.7° |
| C24 | C25 | C27 | H272 | 21.0° | 147.8° |
| C24 | C25 | C27 | H273 | 140.9° | 28.8° |
| C24 | C25 | N26 | C21 | 0.1° | 0.0° |
| H24 | C24 | C25 | C27 | 0.3° | 0.0° |
| H24 | C24 | C25 | N26 | 179.9° | 179.9° |
| C25 | C27 | H271 | H272 | 120.0° | 122.2° |
| C25 | C27 | H271 | H273 | 120.0° | 122.1° |
| C25 | C27 | H272 | H273 | 120.0° | 121.6° |
| C27 | C25 | N26 | C21 | 179.9° | 179.9° |
| N26 | C25 | C27 | H271 | 81.2° | 88.2° |
| N26 | C25 | C27 | H272 | 158.8° | 32.3° |
| N26 | C25 | C27 | H273 | 38.9° | 151.3° |
| C25 | N26 | C21 | O17 | 178.3° | 179.9° |
| H271 | C27 | H272 | H273 | 120.0° | 116.8° |
| N26 | C21 | O17 | C14 | 157.9° | 179.9° |
| C21 | O17 | C14 | C15 | 96.9° | 90.0° |
| C21 | O17 | C14 | C13 | 85.7° | 89.9° |
| O17 | C14 | C15 | C13 | 177.4° | 179.9° |
| O17 | C14 | C15 | C16 | 177.6° | 180.0° |
| O17 | C14 | C15 | H15 | 2.4° | 0.1° |
| O17 | C14 | C13 | C12 | 177.6° | 179.9° |
| O17 | C14 | C13 | H13 | 2.4° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.1° |
| C14 | C15 | C16 | H16 | 179.8° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H12 | 179.8° | 179.9° |
| C15 | C16 | C11 | H16 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.1° | 0.1° |
| C15 | C16 | C11 | N3 | 179.4° | 180.0° |
| H15 | C15 | C16 | C11 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.1° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C16 | C11 | C12 | N3 | 179.6° | 180.0° |
| C16 | C11 | C12 | H12 | 179.9° | 179.9° |
| C16 | C11 | N3 | C4 | 0.1° | 0.0° |
| C16 | C11 | N3 | C2 | 179.9° | 179.9° |
| H16 | C16 | C11 | C12 | 179.9° | 179.9° |
| H16 | C16 | C11 | N3 | 0.6° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | N3 | 179.4° | 180.0° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.1° |
| C12 | C11 | N3 | C4 | 179.4° | 180.0° |
| C12 | C11 | N3 | C2 | 0.6° | 0.1° |
| H12 | C12 | C11 | N3 | 0.6° | 0.1° |
| C11 | N3 | C4 | C2 | 180.0° | 179.9° |
| C11 | N3 | C4 | C5 | 180.0° | 179.9° |
| C11 | N3 | C4 | H4 | 0.0° | 0.1° |
| C11 | N3 | C2 | NFE | 180.0° | 179.9° |
| C11 | N3 | C2 | H2 | 0.1° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | NFE | 0.1° | 0.0° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | N3 | C2 | NFE | 0.1° | 0.0° |
| C4 | N3 | C2 | H2 | 179.9° | 179.9° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | H4 | 180.0° | 180.0° |
| N3 | C2 | NFE | C5 | 0.1° | 0.0° |
| N3 | C2 | NFE | H2 | 180.0° | 179.9° |
| C4 | C5 | NFE | H5 | 180.0° | 180.0° |
| C4 | C5 | NFE | C2 | 0.1° | 0.0° |
| H4 | C4 | C5 | NFE | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | NFE | C2 | H2 | 179.9° | 179.9° |
| H5 | C5 | NFE | C2 | 179.9° | 180.0° |
