98C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.47Å | 1.50Å | |
| C1 | C10 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | sing | 1.46Å | 1.43Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C15 | O3 | sing | 1.36Å | 1.37Å | |
| O2 | C7 | sing | 1.43Å | 1.44Å | |
| O3 | C16 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C10 | 119.3° | 120.0° |
| O1 | C1 | N1 | 125.5° | 120.0° |
| C10 | N2 | C11 | 113.4° | 111.0° |
| N2 | C10 | C1 | 110.5° | 109.5° |
| N2 | C10 | H11 | 109.2° | 109.4° |
| N2 | C10 | H12 | 109.2° | 109.4° |
| C10 | N2 | H13 | 108.5° | 111.0° |
| N2 | C11 | C12 | 111.4° | 109.5° |
| C11 | N2 | H13 | 108.5° | 111.0° |
| N2 | C11 | H15 | 109.0° | 109.5° |
| N2 | C11 | H16 | 109.0° | 109.5° |
| C10 | C1 | N1 | 115.1° | 120.0° |
| C1 | C10 | H11 | 109.2° | 109.5° |
| C1 | C10 | H12 | 109.2° | 109.5° |
| C1 | N1 | C2 | 124.2° | 120.0° |
| C1 | N1 | H1 | 117.9° | 120.0° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C11 | C12 | C18 | 121.1° | 119.9° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C12 | C11 | H16 | 109.0° | 109.5° |
| N1 | C2 | C3 | 114.2° | 109.4° |
| C2 | N1 | H1 | 117.9° | 120.0° |
| N1 | C2 | H2 | 108.2° | 109.5° |
| N1 | C2 | H3 | 108.3° | 109.5° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C2 | C3 | C9 | 121.3° | 120.0° |
| C3 | C2 | H2 | 108.3° | 109.4° |
| C3 | C2 | H3 | 108.3° | 109.5° |
| C13 | C12 | C18 | 118.5° | 120.2° |
| C12 | C13 | C14 | 121.4° | 120.0° |
| C12 | C13 | H17 | 119.3° | 120.0° |
| C12 | C18 | C17 | 120.8° | 120.0° |
| C12 | C18 | H23 | 119.6° | 120.0° |
| C3 | C4 | C5 | 121.6° | 120.1° |
| C4 | C3 | C9 | 117.8° | 120.1° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C3 | C9 | C8 | 121.4° | 120.0° |
| C3 | C9 | H10 | 119.3° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C14 | C13 | H17 | 119.3° | 120.0° |
| C13 | C14 | H18 | 120.2° | 120.0° |
| C18 | C17 | C15 | 119.8° | 119.9° |
| C18 | C17 | H22 | 120.1° | 120.0° |
| C17 | C18 | H23 | 119.6° | 119.9° |
| C5 | C6 | C8 | 119.4° | 119.8° |
| C5 | C6 | O2 | 115.5° | 120.1° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C9 | C8 | C6 | 119.9° | 120.0° |
| C9 | C8 | H9 | 120.0° | 120.0° |
| C8 | C9 | H10 | 119.3° | 120.0° |
| C14 | C15 | C17 | 119.8° | 119.9° |
| C14 | C15 | O3 | 116.4° | 120.0° |
| C15 | C14 | H18 | 120.2° | 120.1° |
| C17 | C15 | O3 | 123.7° | 120.1° |
| C15 | C17 | H22 | 120.1° | 120.0° |
| C8 | C6 | O2 | 125.1° | 120.1° |
| C6 | C8 | H9 | 120.0° | 120.0° |
| C6 | O2 | C7 | 120.6° | 117.0° |
| C15 | O3 | C16 | 118.5° | 117.0° |
| O2 | C7 | H6 | 109.5° | 109.5° |
| O2 | C7 | H7 | 109.5° | 109.4° |
| O2 | C7 | H8 | 109.5° | 109.5° |
| O3 | C16 | H19 | 109.5° | 109.5° |
| O3 | C16 | H20 | 109.4° | 109.4° |
| O3 | C16 | H21 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C10 | N2 | 20.7° | 0.0° |
| O1 | C1 | C10 | N1 | 176.0° | 179.7° |
| O1 | C1 | N1 | C2 | 3.7° | 0.0° |
| O1 | C1 | N1 | H1 | 176.3° | 180.0° |
| O1 | C1 | C10 | H11 | 99.5° | 120.0° |
| O1 | C1 | C10 | H12 | 140.9° | 119.9° |
| C10 | N2 | C11 | H13 | 120.6° | 124.0° |
| N2 | C10 | C1 | H11 | 120.2° | 120.0° |
| N2 | C10 | C1 | H12 | 120.2° | 119.9° |
| N2 | C10 | C1 | N1 | 155.3° | 179.7° |
| C10 | N2 | C11 | C12 | 47.5° | 180.0° |
| N2 | C10 | H11 | H12 | 119.5° | 119.9° |
| C10 | N2 | C11 | H15 | 167.8° | 60.0° |
| C10 | N2 | C11 | H16 | 72.8° | 60.0° |
| C11 | N2 | C10 | C1 | 60.0° | 180.0° |
| N2 | C11 | C12 | H15 | 120.3° | 120.0° |
| N2 | C11 | C12 | H16 | 120.3° | 120.0° |
| N2 | C11 | C12 | C13 | 64.7° | 90.0° |
| N2 | C11 | C12 | C18 | 109.8° | 90.3° |
| C11 | N2 | C10 | H11 | 179.8° | 59.9° |
| C11 | N2 | C10 | H12 | 60.2° | 60.0° |
| N2 | C11 | H15 | H16 | 119.1° | 120.0° |
| C10 | C1 | N1 | C2 | 172.0° | 179.7° |
| C10 | C1 | N1 | H1 | 8.0° | 0.3° |
| C1 | C10 | H11 | H12 | 119.5° | 120.1° |
| C1 | C10 | N2 | H13 | 179.4° | 56.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 95.8° | 180.0° |
| C1 | N1 | C2 | H2 | 25.0° | 60.1° |
| C1 | N1 | C2 | H3 | 143.5° | 60.0° |
| N1 | C1 | C10 | H11 | 84.6° | 60.3° |
| N1 | C1 | C10 | H12 | 35.1° | 59.8° |
| C11 | C12 | C13 | C18 | 174.6° | 179.7° |
| C11 | C12 | C13 | C14 | 178.0° | 180.0° |
| C11 | C12 | C18 | C17 | 178.0° | 179.7° |
| C12 | C11 | N2 | H13 | 73.1° | 56.0° |
| C12 | C11 | H15 | H16 | 119.1° | 120.0° |
| C11 | C12 | C13 | H17 | 2.0° | 0.0° |
| C11 | C12 | C18 | H23 | 2.0° | 0.1° |
| N1 | C2 | C3 | H2 | 120.7° | 120.0° |
| N1 | C2 | C3 | H3 | 120.7° | 120.0° |
| N1 | C2 | C3 | C4 | 104.1° | 89.7° |
| N1 | C2 | C3 | C9 | 79.0° | 90.0° |
| N1 | C2 | H2 | H3 | 117.8° | 120.0° |
| C2 | C3 | C4 | C9 | 176.9° | 179.7° |
| C2 | C3 | C4 | C5 | 177.7° | 180.0° |
| C2 | C3 | C9 | C8 | 177.7° | 179.8° |
| C3 | C2 | N1 | H1 | 84.3° | 0.0° |
| C3 | C2 | H2 | H3 | 117.8° | 120.0° |
| C2 | C3 | C4 | H4 | 2.3° | 0.0° |
| C2 | C3 | C9 | H10 | 2.4° | 0.0° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C12 | C18 | C17 | 3.5° | 0.6° |
| C12 | C13 | C14 | C15 | 1.7° | 0.0° |
| C13 | C12 | C11 | H15 | 55.6° | 30.0° |
| C13 | C12 | C11 | H16 | 175.0° | 150.0° |
| C12 | C13 | C14 | H18 | 178.3° | 180.0° |
| C13 | C12 | C18 | H23 | 176.5° | 179.8° |
| C18 | C12 | C13 | C14 | 3.3° | 0.3° |
| C12 | C18 | C17 | H23 | 180.0° | 179.7° |
| C12 | C18 | C17 | C15 | 2.0° | 0.6° |
| C18 | C12 | C11 | H15 | 130.0° | 149.7° |
| C18 | C12 | C11 | H16 | 10.5° | 29.7° |
| C18 | C12 | C13 | H17 | 176.7° | 179.7° |
| C12 | C18 | C17 | H22 | 178.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C9 | C8 | 0.7° | 0.5° |
| C4 | C3 | C2 | H2 | 16.5° | 150.3° |
| C4 | C3 | C2 | H3 | 135.1° | 30.3° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | C9 | H10 | 179.3° | 179.7° |
| C5 | C4 | C3 | C9 | 0.7° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 1.2° | 0.0° |
| C4 | C5 | C6 | O2 | 178.0° | 179.9° |
| C3 | C9 | C8 | H10 | 180.0° | 179.7° |
| C3 | C9 | C8 | C6 | 0.2° | 0.5° |
| C9 | C3 | C2 | H2 | 160.3° | 30.0° |
| C9 | C3 | C2 | H3 | 41.7° | 150.0° |
| C9 | C3 | C4 | H4 | 179.3° | 179.8° |
| C3 | C9 | C8 | H9 | 179.8° | 179.7° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.0° |
| C13 | C14 | C15 | O3 | 179.4° | 180.0° |
| C18 | C17 | C15 | C14 | 0.3° | 0.3° |
| C18 | C17 | C15 | H22 | 180.0° | 179.8° |
| C18 | C17 | C15 | O3 | 179.2° | 179.7° |
| C5 | C6 | C8 | C9 | 1.2° | 0.2° |
| C5 | C6 | C8 | O2 | 179.1° | 179.9° |
| C5 | C6 | O2 | C7 | 168.5° | 180.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C8 | H9 | 178.8° | 180.0° |
| C9 | C8 | C6 | H9 | 180.0° | 179.8° |
| C9 | C8 | C6 | O2 | 177.9° | 179.7° |
| C14 | C15 | C17 | O3 | 179.5° | 180.0° |
| C14 | C15 | O3 | C16 | 171.9° | 180.0° |
| C15 | C14 | C13 | H17 | 178.3° | 179.9° |
| C14 | C15 | C17 | H22 | 179.7° | 180.0° |
| C17 | C15 | O3 | C16 | 8.6° | 0.0° |
| C17 | C15 | C14 | H18 | 179.8° | 180.0° |
| C15 | C17 | C18 | H23 | 178.0° | 179.8° |
| C8 | C6 | O2 | C7 | 10.7° | 0.1° |
| C8 | C6 | C5 | H5 | 178.7° | 180.0° |
| C6 | C8 | C9 | H10 | 179.8° | 179.8° |
| O2 | C6 | C5 | H5 | 2.0° | 0.0° |
| C6 | O2 | C7 | H6 | 180.0° | 180.0° |
| C6 | O2 | C7 | H7 | 60.0° | 60.1° |
| C6 | O2 | C7 | H8 | 60.0° | 59.9° |
| O2 | C6 | C8 | H9 | 2.1° | 0.1° |
| O3 | C15 | C14 | H18 | 0.6° | 0.0° |
| C15 | O3 | C16 | H19 | 180.0° | 60.0° |
| C15 | O3 | C16 | H20 | 60.0° | 60.0° |
| C15 | O3 | C16 | H21 | 60.0° | 180.0° |
| O3 | C15 | C17 | H22 | 0.8° | 0.1° |
| O2 | C7 | H6 | H7 | 120.0° | 119.9° |
| O2 | C7 | H6 | H8 | 120.0° | 120.0° |
| O2 | C7 | H7 | H8 | 120.0° | 120.0° |
| O3 | C16 | H19 | H20 | 120.0° | 120.0° |
| O3 | C16 | H19 | H21 | 120.0° | 120.0° |
| O3 | C16 | H20 | H21 | 120.0° | 119.9° |
| H1 | N1 | C2 | H2 | 155.0° | 119.9° |
| H1 | N1 | C2 | H3 | 36.5° | 120.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H9 | C8 | C9 | H10 | 0.2° | 0.1° |
| H11 | C10 | N2 | H13 | 59.2° | 176.1° |
| H12 | C10 | N2 | H13 | 60.4° | 63.9° |
| H13 | N2 | C11 | H15 | 47.2° | 176.0° |
| H13 | N2 | C11 | H16 | 166.6° | 64.0° |
| H17 | C13 | C14 | H18 | 1.7° | 0.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| H22 | C17 | C18 | H23 | 2.0° | 0.0° |
