978
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.40Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.41Å | |
| C8 | O3 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C9 | sing | 1.40Å | 1.34Å | |
| C11 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.35Å | |
| O2 | C15 | doub | 1.22Å | 1.23Å | |
| C19 | C16 | doub | 1.37Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.33Å | Aromatic |
| C15 | N2 | sing | 1.35Å | 1.37Å | |
| C15 | C16 | sing | 1.47Å | 1.34Å | |
| C16 | O1 | sing | 1.35Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.33Å | Aromatic |
| C17 | O1 | sing | 1.34Å | 1.41Å | Aromatic |
| C17 | N3 | sing | 1.48Å | 1.32Å | |
| O4 | N3 | doub | 1.22Å | 1.57Å | |
| N3 | O5 | doub | 1.22Å | 1.50Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C3 | C6 | 121.8° | 120.1° |
| C3 | C1 | C4 | 119.2° | 119.9° |
| C3 | C1 | H5 | 120.4° | 120.0° |
| C1 | C3 | H15 | 119.1° | 119.9° |
| C3 | C6 | C2 | 119.8° | 120.3° |
| C3 | C6 | H14 | 120.1° | 119.9° |
| C6 | C3 | H15 | 119.1° | 119.9° |
| C1 | C4 | C8 | 120.2° | 120.1° |
| C1 | C4 | C5 | 118.8° | 119.7° |
| C4 | C1 | H5 | 120.4° | 120.1° |
| C6 | C2 | C5 | 118.2° | 120.2° |
| C6 | C2 | C7 | 120.3° | 119.9° |
| C2 | C6 | H14 | 120.1° | 119.9° |
| C8 | C4 | C5 | 121.0° | 120.1° |
| C4 | C8 | O3 | 121.8° | 120.0° |
| C4 | C8 | N1 | 111.0° | 120.0° |
| C4 | C5 | C2 | 122.3° | 119.8° |
| C4 | C5 | H10 | 118.9° | 120.1° |
| C5 | C2 | C7 | 121.6° | 119.9° |
| C2 | C5 | H10 | 118.8° | 120.1° |
| C2 | C7 | H11 | 109.5° | 109.5° |
| C2 | C7 | H12 | 109.5° | 109.5° |
| C2 | C7 | H13 | 109.5° | 109.5° |
| O3 | C8 | N1 | 127.2° | 120.0° |
| C8 | N1 | C9 | 126.6° | 120.0° |
| C8 | N1 | H9 | 116.7° | 120.0° |
| N1 | C9 | C11 | 123.7° | 120.0° |
| N1 | C9 | C12 | 117.9° | 120.0° |
| C9 | N1 | H9 | 116.7° | 120.0° |
| C9 | C11 | C14 | 120.0° | 120.0° |
| C11 | C9 | C12 | 118.2° | 120.0° |
| C9 | C11 | H1 | 120.0° | 120.0° |
| C11 | C14 | C10 | 121.6° | 120.0° |
| C14 | C11 | H1 | 120.0° | 120.0° |
| C11 | C14 | H4 | 119.2° | 120.0° |
| C9 | C12 | C13 | 121.7° | 120.0° |
| C9 | C12 | H2 | 119.2° | 120.0° |
| C14 | C10 | C13 | 117.8° | 120.0° |
| C14 | C10 | N2 | 120.6° | 120.0° |
| C10 | C14 | H4 | 119.2° | 120.0° |
| C12 | C13 | C10 | 120.6° | 120.0° |
| C13 | C12 | H2 | 119.2° | 120.0° |
| C12 | C13 | H3 | 119.7° | 120.0° |
| C13 | C10 | N2 | 121.4° | 120.0° |
| C10 | C13 | H3 | 119.7° | 120.0° |
| C10 | N2 | C15 | 111.5° | 120.0° |
| C10 | N2 | H8 | 124.2° | 120.0° |
| O2 | C15 | N2 | 122.2° | 120.0° |
| O2 | C15 | C16 | 116.5° | 120.0° |
| C16 | C19 | C18 | 108.9° | 106.7° |
| C19 | C16 | C15 | 121.5° | 126.0° |
| C19 | C16 | O1 | 110.9° | 108.0° |
| C16 | C19 | H7 | 125.6° | 126.6° |
| C19 | C18 | C17 | 107.0° | 107.1° |
| C19 | C18 | H6 | 126.5° | 126.4° |
| C18 | C19 | H7 | 125.5° | 126.7° |
| N2 | C15 | C16 | 121.3° | 120.0° |
| C15 | N2 | H8 | 124.2° | 120.0° |
| C15 | C16 | O1 | 127.4° | 126.0° |
| C16 | O1 | C17 | 102.4° | 109.4° |
| C18 | C17 | O1 | 110.8° | 108.7° |
| C18 | C17 | N3 | 122.6° | 125.6° |
| C17 | C18 | H6 | 126.5° | 126.5° |
| O1 | C17 | N3 | 126.7° | 125.6° |
| C17 | N3 | O4 | 118.1° | 120.0° |
| C17 | N3 | O5 | 117.2° | 120.0° |
| O4 | N3 | O5 | 124.7° | 120.0° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H13 | 109.4° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C3 | C6 | H15 | 180.0° | 180.0° |
| C3 | C1 | C4 | H5 | 180.0° | 179.9° |
| C1 | C3 | C6 | C2 | 0.4° | 0.3° |
| C3 | C1 | C4 | C8 | 178.3° | 180.0° |
| C3 | C1 | C4 | C5 | 1.2° | 0.3° |
| C1 | C3 | C6 | H14 | 179.6° | 180.0° |
| C6 | C3 | C1 | C4 | 0.4° | 0.0° |
| C3 | C6 | C2 | H14 | 180.0° | 179.8° |
| C3 | C6 | C2 | C5 | 0.3° | 0.2° |
| C3 | C6 | C2 | C7 | 179.8° | 179.7° |
| C6 | C3 | C1 | H5 | 179.7° | 179.9° |
| C1 | C4 | C8 | C5 | 177.1° | 179.7° |
| C1 | C4 | C5 | C2 | 1.3° | 0.3° |
| C1 | C4 | C8 | O3 | 70.7° | 179.7° |
| C1 | C4 | C8 | N1 | 108.1° | 0.2° |
| C1 | C4 | C5 | H10 | 178.7° | 179.7° |
| C4 | C1 | C3 | H15 | 179.7° | 180.0° |
| C6 | C2 | C5 | C4 | 0.5° | 0.0° |
| C6 | C2 | C5 | C7 | 179.9° | 180.0° |
| C6 | C2 | C5 | H10 | 179.5° | 180.0° |
| C6 | C2 | C7 | H11 | 90.0° | 90.0° |
| C6 | C2 | C7 | H12 | 150.0° | 30.0° |
| C6 | C2 | C7 | H13 | 30.0° | 150.0° |
| C2 | C6 | C3 | H15 | 179.6° | 179.7° |
| C8 | C4 | C5 | C2 | 178.4° | 180.0° |
| C4 | C8 | O3 | N1 | 178.6° | 179.9° |
| C4 | C8 | N1 | C9 | 179.2° | 175.4° |
| C8 | C4 | C1 | H5 | 1.7° | 0.1° |
| C4 | C8 | N1 | H9 | 0.8° | 4.7° |
| C8 | C4 | C5 | H10 | 1.5° | 0.0° |
| C4 | C5 | C2 | H10 | 180.0° | 180.0° |
| C4 | C5 | C2 | C7 | 179.4° | 180.0° |
| C5 | C4 | C8 | O3 | 112.2° | 0.0° |
| C5 | C4 | C8 | N1 | 69.0° | 179.9° |
| C5 | C4 | C1 | H5 | 178.9° | 179.7° |
| C5 | C2 | C7 | H11 | 90.1° | 90.0° |
| C5 | C2 | C7 | H12 | 29.9° | 150.0° |
| C5 | C2 | C7 | H13 | 149.9° | 30.0° |
| C5 | C2 | C6 | H14 | 179.7° | 180.0° |
| C7 | C2 | C5 | H10 | 0.7° | 0.0° |
| C2 | C7 | H11 | H12 | 120.0° | 120.0° |
| C2 | C7 | H11 | H13 | 120.0° | 120.0° |
| C2 | C7 | H12 | H13 | 120.0° | 120.0° |
| C7 | C2 | C6 | H14 | 0.2° | 0.1° |
| O3 | C8 | N1 | C9 | 2.1° | 4.6° |
| O3 | C8 | N1 | H9 | 177.9° | 175.4° |
| C8 | N1 | C9 | H9 | 180.0° | 179.9° |
| C8 | N1 | C9 | C11 | 68.7° | 35.0° |
| C8 | N1 | C9 | C12 | 116.8° | 144.9° |
| N1 | C9 | C11 | C12 | 174.5° | 180.0° |
| N1 | C9 | C11 | C14 | 177.2° | 180.0° |
| N1 | C9 | C12 | C13 | 177.7° | 180.0° |
| N1 | C9 | C11 | H1 | 2.8° | 0.3° |
| N1 | C9 | C12 | H2 | 2.3° | 0.1° |
| C9 | C11 | C14 | H1 | 180.0° | 179.7° |
| C9 | C11 | C14 | C10 | 0.2° | 0.0° |
| C11 | C9 | C12 | C13 | 2.9° | 0.0° |
| C11 | C9 | C12 | H2 | 177.1° | 180.0° |
| C9 | C11 | C14 | H4 | 179.8° | 179.9° |
| C11 | C9 | N1 | H9 | 111.3° | 144.9° |
| C14 | C11 | C9 | C12 | 2.7° | 0.0° |
| C11 | C14 | C10 | H4 | 180.0° | 179.9° |
| C11 | C14 | C10 | C13 | 2.1° | 0.0° |
| C11 | C14 | C10 | N2 | 176.9° | 179.9° |
| C9 | C12 | C13 | H2 | 180.0° | 179.9° |
| C9 | C12 | C13 | C10 | 0.6° | 0.1° |
| C12 | C9 | C11 | H1 | 177.3° | 179.7° |
| C9 | C12 | C13 | H3 | 179.4° | 180.0° |
| C12 | C9 | N1 | H9 | 63.2° | 35.1° |
| C14 | C10 | C13 | C12 | 1.9° | 0.1° |
| C14 | C10 | C13 | N2 | 174.7° | 179.9° |
| C14 | C10 | N2 | C15 | 101.3° | 35.0° |
| C10 | C14 | C11 | H1 | 179.8° | 179.7° |
| C14 | C10 | C13 | H3 | 178.1° | 180.0° |
| C14 | C10 | N2 | H8 | 78.7° | 144.9° |
| C12 | C13 | C10 | H3 | 180.0° | 180.0° |
| C12 | C13 | C10 | N2 | 176.6° | 180.0° |
| C13 | C10 | N2 | C15 | 73.3° | 144.9° |
| C10 | C13 | C12 | H2 | 179.4° | 180.0° |
| C13 | C10 | C14 | H4 | 177.9° | 180.0° |
| C13 | C10 | N2 | H8 | 106.7° | 35.2° |
| C10 | N2 | C15 | O2 | 1.8° | 4.6° |
| C10 | N2 | C15 | H8 | 180.0° | 180.0° |
| C10 | N2 | C15 | C16 | 175.7° | 175.4° |
| N2 | C10 | C13 | H3 | 3.3° | 0.1° |
| N2 | C10 | C14 | H4 | 3.1° | 0.1° |
| O2 | C15 | C16 | C19 | 53.3° | 0.3° |
| O2 | C15 | N2 | C16 | 177.5° | 180.0° |
| O2 | C15 | C16 | O1 | 122.1° | 180.0° |
| O2 | C15 | N2 | H8 | 178.2° | 175.4° |
| C16 | C19 | C18 | H7 | 180.0° | 180.0° |
| C19 | C16 | C15 | N2 | 124.4° | 179.7° |
| C19 | C16 | C15 | O1 | 175.4° | 179.7° |
| C16 | C19 | C18 | C17 | 1.1° | 0.2° |
| C19 | C16 | O1 | C17 | 1.7° | 0.3° |
| C16 | C19 | C18 | H6 | 178.9° | 179.8° |
| C18 | C19 | C16 | C15 | 177.9° | 180.0° |
| C18 | C19 | C16 | O1 | 1.8° | 0.3° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | O1 | 0.0° | 0.0° |
| C19 | C18 | C17 | N3 | 179.7° | 179.8° |
| N2 | C15 | C16 | O1 | 60.3° | 0.0° |
| C15 | C16 | O1 | C17 | 177.5° | 180.0° |
| C15 | C16 | C19 | H7 | 2.1° | 0.0° |
| C16 | C15 | N2 | H8 | 4.3° | 4.6° |
| C16 | O1 | C17 | C18 | 1.0° | 0.2° |
| C16 | O1 | C17 | N3 | 178.7° | 180.0° |
| O1 | C16 | C19 | H7 | 178.2° | 179.8° |
| C18 | C17 | O1 | N3 | 179.7° | 179.8° |
| C18 | C17 | N3 | O4 | 24.5° | 0.3° |
| C18 | C17 | N3 | O5 | 155.0° | 179.8° |
| C17 | C18 | C19 | H7 | 178.9° | 179.9° |
| O1 | C17 | N3 | O4 | 155.9° | 179.9° |
| O1 | C17 | N3 | O5 | 24.7° | 0.0° |
| O1 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | N3 | O4 | O5 | 179.4° | 179.9° |
| N3 | C17 | C18 | H6 | 0.3° | 0.2° |
| H1 | C11 | C14 | H4 | 0.2° | 0.3° |
| H2 | C12 | C13 | H3 | 0.6° | 0.0° |
| H5 | C1 | C3 | H15 | 0.3° | 0.0° |
| H6 | C18 | C19 | H7 | 1.1° | 0.2° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H14 | C6 | C3 | H15 | 0.4° | 0.1° |
