75O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | sing | 1.36Å | 1.35Å | |
| C7 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C15 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| CL1 | C14 | sing | 1.74Å | 1.73Å | |
| C14 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.48Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C17 | doub | 1.22Å | 1.31Å | |
| C17 | O2 | sing | 1.35Å | 1.23Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O1 | C7 | 117.6° | 117.0° |
| O1 | C8 | H4 | 109.5° | 109.5° |
| O1 | C8 | H5 | 109.5° | 109.5° |
| O1 | C8 | H6 | 109.5° | 109.5° |
| O1 | C7 | N2 | 119.5° | 119.8° |
| O1 | C7 | C6 | 116.9° | 119.7° |
| N2 | C7 | C6 | 123.6° | 120.5° |
| C7 | N2 | C3 | 118.3° | 121.7° |
| C7 | C6 | C9 | 122.2° | 120.5° |
| C7 | C6 | C5 | 116.9° | 119.0° |
| C1 | N1 | C3 | 121.9° | 120.0° |
| C1 | N1 | C2 | 116.1° | 120.0° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C1 | H9 | 109.4° | 109.4° |
| N2 | C3 | N1 | 115.7° | 119.6° |
| N2 | C3 | C4 | 122.9° | 120.9° |
| C15 | N3 | C12 | 109.2° | 110.5° |
| N3 | C15 | C16 | 110.1° | 109.8° |
| C15 | N3 | H1 | 125.4° | 124.7° |
| N3 | C15 | H15 | 124.9° | 125.1° |
| N3 | C12 | C13 | 130.7° | 133.0° |
| N3 | C12 | C11 | 107.7° | 107.4° |
| C12 | N3 | H1 | 125.4° | 124.8° |
| C12 | C13 | C14 | 118.3° | 120.1° |
| C13 | C12 | C11 | 121.6° | 119.6° |
| C12 | C13 | H3 | 120.8° | 120.0° |
| C13 | C14 | CL1 | 118.5° | 119.8° |
| C13 | C14 | C9 | 121.8° | 120.5° |
| C14 | C13 | H3 | 120.9° | 119.9° |
| C15 | C16 | C11 | 106.2° | 106.5° |
| C15 | C16 | C17 | 126.9° | 126.8° |
| C16 | C15 | H15 | 124.9° | 125.1° |
| C12 | C11 | C16 | 106.8° | 105.9° |
| C12 | C11 | C10 | 119.0° | 120.3° |
| CL1 | C14 | C9 | 119.7° | 119.7° |
| C14 | C9 | C10 | 118.8° | 120.0° |
| C14 | C9 | C6 | 122.8° | 120.0° |
| C11 | C16 | C17 | 126.9° | 126.8° |
| C16 | C11 | C10 | 134.2° | 133.9° |
| C16 | C17 | O3 | 115.4° | 120.0° |
| C16 | C17 | O2 | 121.6° | 120.0° |
| C11 | C10 | C9 | 120.4° | 119.5° |
| C11 | C10 | H14 | 119.8° | 120.2° |
| O3 | C17 | O2 | 122.9° | 120.0° |
| C17 | O2 | H16 | 109.5° | 117.0° |
| C10 | C9 | C6 | 118.3° | 120.0° |
| C9 | C10 | H14 | 119.8° | 120.2° |
| C9 | C6 | C5 | 120.7° | 120.4° |
| C6 | C5 | C4 | 120.3° | 118.5° |
| C6 | C5 | H13 | 119.8° | 120.8° |
| N1 | C3 | C4 | 121.2° | 119.5° |
| C3 | N1 | C2 | 121.8° | 120.0° |
| C3 | C4 | C5 | 117.9° | 119.3° |
| C3 | C4 | H2 | 121.0° | 120.3° |
| N1 | C2 | H10 | 109.5° | 109.4° |
| N1 | C2 | H11 | 109.4° | 109.5° |
| N1 | C2 | H12 | 109.5° | 109.5° |
| C5 | C4 | H2 | 121.1° | 120.4° |
| C4 | C5 | H13 | 119.8° | 120.7° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H6 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H12 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | O1 | C7 | N2 | 5.8° | 0.0° |
| C8 | O1 | C7 | C6 | 173.5° | 179.8° |
| O1 | C8 | H4 | H5 | 120.0° | 120.0° |
| O1 | C8 | H4 | H6 | 120.0° | 120.0° |
| O1 | C8 | H5 | H6 | 120.0° | 120.1° |
| O1 | C7 | N2 | C6 | 179.2° | 179.7° |
| O1 | C7 | N2 | C3 | 178.7° | 180.0° |
| O1 | C7 | C6 | C9 | 5.8° | 0.3° |
| O1 | C7 | C6 | C5 | 178.7° | 180.0° |
| C7 | O1 | C8 | H4 | 180.0° | 60.0° |
| C7 | O1 | C8 | H5 | 60.0° | 180.0° |
| C7 | O1 | C8 | H6 | 60.0° | 60.0° |
| N2 | C7 | C6 | C9 | 174.9° | 180.0° |
| N2 | C7 | C6 | C5 | 0.6° | 0.3° |
| C7 | N2 | C3 | N1 | 174.5° | 180.0° |
| C7 | N2 | C3 | C4 | 0.1° | 0.0° |
| C6 | C7 | N2 | C3 | 0.5° | 0.3° |
| C7 | C6 | C9 | C14 | 114.0° | 65.1° |
| C7 | C6 | C9 | C10 | 64.3° | 115.0° |
| C7 | C6 | C9 | C5 | 175.4° | 179.7° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H13 | 179.8° | 180.0° |
| C1 | N1 | C3 | N2 | 9.6° | 175.0° |
| C1 | N1 | C3 | C2 | 174.2° | 180.0° |
| C1 | N1 | C3 | C4 | 175.7° | 5.0° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | N1 | C2 | H10 | 180.0° | 90.0° |
| C1 | N1 | C2 | H11 | 60.0° | 150.0° |
| C1 | N1 | C2 | H12 | 60.0° | 29.9° |
| N2 | C3 | N1 | C4 | 174.7° | 180.0° |
| N2 | C3 | N1 | C2 | 164.6° | 5.0° |
| N2 | C3 | C4 | C5 | 0.2° | 0.3° |
| N2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C15 | N3 | C12 | H1 | 180.0° | 179.7° |
| C15 | N3 | C12 | C13 | 179.5° | 180.0° |
| N3 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | N3 | C12 | C11 | 0.1° | 0.0° |
| N3 | C15 | C16 | C11 | 0.6° | 0.0° |
| N3 | C15 | C16 | C17 | 176.3° | 180.0° |
| N3 | C12 | C13 | C11 | 179.5° | 180.0° |
| N3 | C12 | C13 | C14 | 179.4° | 180.0° |
| C12 | N3 | C15 | C16 | 0.3° | 0.0° |
| N3 | C12 | C11 | C16 | 0.4° | 0.0° |
| N3 | C12 | C11 | C10 | 179.9° | 180.0° |
| N3 | C12 | C13 | H3 | 0.5° | 0.0° |
| C12 | N3 | C15 | H15 | 179.7° | 179.9° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL1 | 179.7° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.1° |
| C13 | C12 | C11 | C16 | 179.2° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | N3 | H1 | 0.5° | 0.3° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | CL1 | C9 | 179.8° | 179.9° |
| C13 | C14 | C9 | C10 | 0.8° | 0.1° |
| C13 | C14 | C9 | C6 | 177.5° | 179.9° |
| C15 | C16 | C11 | C12 | 0.6° | 0.0° |
| C15 | C16 | C11 | C17 | 176.9° | 180.0° |
| C15 | C16 | C11 | C10 | 180.0° | 180.0° |
| C15 | C16 | C17 | O3 | 4.4° | 180.0° |
| C15 | C16 | C17 | O2 | 173.8° | 0.0° |
| C16 | C15 | N3 | H1 | 179.6° | 179.7° |
| C12 | C11 | C16 | C10 | 179.4° | 180.0° |
| C12 | C11 | C16 | C17 | 176.3° | 180.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.0° |
| C11 | C12 | N3 | H1 | 180.0° | 179.7° |
| C11 | C12 | C13 | H3 | 179.9° | 180.0° |
| C12 | C11 | C10 | H14 | 179.1° | 180.0° |
| CL1 | C14 | C9 | C10 | 179.0° | 180.0° |
| CL1 | C14 | C9 | C6 | 2.7° | 0.0° |
| CL1 | C14 | C13 | H3 | 0.4° | 0.0° |
| C14 | C9 | C10 | C11 | 1.2° | 0.0° |
| C14 | C9 | C10 | C6 | 178.4° | 180.0° |
| C14 | C9 | C6 | C5 | 61.4° | 115.2° |
| C9 | C14 | C13 | H3 | 179.8° | 179.9° |
| C14 | C9 | C10 | H14 | 178.8° | 179.9° |
| C11 | C16 | C17 | O3 | 179.3° | 0.0° |
| C11 | C16 | C17 | O2 | 2.5° | 180.0° |
| C16 | C11 | C10 | C9 | 178.4° | 180.0° |
| C16 | C11 | C10 | H14 | 1.6° | 0.1° |
| C11 | C16 | C15 | H15 | 179.4° | 179.9° |
| C17 | C16 | C11 | C10 | 3.1° | 0.1° |
| C16 | C17 | O3 | O2 | 178.1° | 180.0° |
| C17 | C16 | C15 | H15 | 3.7° | 0.1° |
| C16 | C17 | O2 | H16 | 178.0° | 180.0° |
| C11 | C10 | C9 | H14 | 180.0° | 179.9° |
| C11 | C10 | C9 | C6 | 177.2° | 180.0° |
| O3 | C17 | O2 | H16 | 0.0° | 0.0° |
| C10 | C9 | C6 | C5 | 120.3° | 64.7° |
| C9 | C6 | C5 | C4 | 175.4° | 179.7° |
| C9 | C6 | C5 | H13 | 4.6° | 0.3° |
| C6 | C9 | C10 | H14 | 2.8° | 0.1° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | H13 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| N1 | C3 | C4 | C5 | 174.5° | 179.7° |
| N1 | C3 | C4 | H2 | 5.5° | 0.0° |
| C3 | N1 | C1 | H7 | 180.0° | 180.0° |
| C3 | N1 | C1 | H8 | 60.0° | 60.0° |
| C3 | N1 | C1 | H9 | 60.0° | 60.0° |
| C3 | N1 | C2 | H10 | 5.5° | 90.0° |
| C3 | N1 | C2 | H11 | 114.5° | 30.0° |
| C3 | N1 | C2 | H12 | 125.5° | 150.1° |
| C4 | C3 | N1 | C2 | 10.1° | 174.9° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H13 | 179.8° | 179.7° |
| C2 | N1 | C1 | H7 | 5.5° | 0.1° |
| C2 | N1 | C1 | H8 | 114.5° | 120.0° |
| C2 | N1 | C1 | H9 | 125.5° | 120.0° |
| N1 | C2 | H10 | H11 | 120.0° | 120.0° |
| N1 | C2 | H10 | H12 | 120.0° | 119.9° |
| N1 | C2 | H11 | H12 | 120.0° | 120.0° |
| H1 | N3 | C15 | H15 | 0.3° | 0.2° |
| H2 | C4 | C5 | H13 | 0.2° | 0.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | H11 | H12 | 120.0° | 120.0° |
