99E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C13 | sing | 1.36Å | 1.36Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C3 | sing | 1.51Å | 1.52Å | |
| C11 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N13 | sing | 1.47Å | 1.43Å | |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| O15 | C1 | doub | 1.22Å | 1.22Å | |
| C18 | C19 | doub | 1.37Å | 1.40Å | Aromatic |
| C18 | O1 | sing | 1.36Å | 1.36Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N13 | C1 | sing | 1.35Å | 1.31Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | N3 | sing | 1.38Å | 1.33Å | Aromatic |
| C2 | C6 | doub | 1.36Å | 1.48Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.42Å | 1.49Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.51Å | |
| C5 | C9 | sing | 1.47Å | 1.49Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | O16 | doub | 1.21Å | 1.21Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C13 | C14 | 118.0° | 119.6° |
| O22 | C13 | C11 | 120.6° | 119.5° |
| C13 | O22 | H22 | 109.5° | 114.0° |
| C13 | C14 | C15 | 119.8° | 121.0° |
| C14 | C13 | C11 | 121.3° | 120.8° |
| C13 | C14 | H18 | 120.1° | 119.5° |
| C14 | C15 | C16 | 119.8° | 119.7° |
| C15 | C14 | H18 | 120.1° | 119.5° |
| C14 | C15 | H19 | 120.1° | 120.1° |
| C13 | C11 | C3 | 117.2° | 120.2° |
| C13 | C11 | C17 | 119.4° | 119.7° |
| C15 | C16 | C17 | 121.4° | 119.5° |
| C15 | C16 | C21 | 117.3° | 121.2° |
| C16 | C15 | H19 | 120.1° | 120.2° |
| C3 | C11 | C17 | 123.2° | 120.2° |
| C11 | C3 | N13 | 116.4° | 109.4° |
| C11 | C3 | H16 | 107.7° | 109.5° |
| C11 | C3 | H17 | 107.7° | 109.5° |
| C11 | C17 | C16 | 118.1° | 119.4° |
| C11 | C17 | C18 | 124.1° | 121.3° |
| C17 | C16 | C21 | 121.3° | 119.4° |
| C16 | C17 | C18 | 117.8° | 119.3° |
| C16 | C21 | C20 | 120.0° | 119.8° |
| C16 | C21 | H2 | 120.0° | 120.1° |
| C3 | N13 | C1 | 117.8° | 120.0° |
| C3 | N13 | H15 | 121.1° | 120.0° |
| N13 | C3 | H16 | 107.7° | 109.5° |
| N13 | C3 | H17 | 107.7° | 109.5° |
| C17 | C18 | C19 | 120.3° | 119.6° |
| C17 | C18 | O1 | 123.4° | 120.2° |
| C21 | C20 | C19 | 120.0° | 121.1° |
| C20 | C21 | H2 | 120.0° | 120.1° |
| C21 | C20 | H21 | 120.0° | 119.5° |
| O15 | C1 | N13 | 121.6° | 120.0° |
| O15 | C1 | C2 | 117.2° | 120.0° |
| C19 | C18 | O1 | 116.3° | 120.2° |
| C18 | C19 | C20 | 120.6° | 120.9° |
| C18 | C19 | H20 | 119.7° | 119.5° |
| C18 | O1 | H1 | 109.5° | 114.0° |
| C20 | C19 | H20 | 119.7° | 119.5° |
| C19 | C20 | H21 | 120.0° | 119.5° |
| N13 | C1 | C2 | 121.2° | 120.0° |
| C1 | N13 | H15 | 121.1° | 120.0° |
| C1 | C2 | N3 | 122.6° | 125.8° |
| C1 | C2 | C6 | 125.2° | 125.8° |
| N3 | C2 | C6 | 112.1° | 108.4° |
| C2 | N3 | C4 | 112.2° | 109.3° |
| C2 | N3 | H11 | 123.9° | 125.4° |
| C2 | C6 | C7 | 129.0° | 126.5° |
| C2 | C6 | C5 | 100.6° | 107.0° |
| N3 | C4 | C5 | 107.2° | 108.4° |
| N3 | C4 | C12 | 122.9° | 125.8° |
| C4 | N3 | H11 | 123.9° | 125.4° |
| C6 | C7 | C8 | 109.5° | 109.5° |
| C7 | C6 | C5 | 130.4° | 126.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C8 | C7 | H3 | 109.4° | 109.5° |
| C8 | C7 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C6 | C5 | C4 | 107.8° | 107.0° |
| C6 | C5 | C9 | 130.0° | 126.5° |
| C5 | C4 | C12 | 129.8° | 125.8° |
| C4 | C5 | C9 | 122.2° | 126.5° |
| C4 | C12 | H12 | 109.5° | 109.5° |
| C4 | C12 | H13 | 109.5° | 109.5° |
| C4 | C12 | H14 | 109.4° | 109.4° |
| C5 | C9 | C10 | 119.1° | 120.0° |
| C5 | C9 | O16 | 119.6° | 120.0° |
| C10 | C9 | O16 | 121.2° | 119.9° |
| C9 | C10 | H8 | 109.5° | 109.4° |
| C9 | C10 | H9 | 109.5° | 109.4° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H8 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C13 | C14 | C11 | 179.3° | 180.0° |
| O22 | C13 | C14 | C15 | 179.7° | 180.0° |
| O22 | C13 | C11 | C3 | 4.0° | 0.1° |
| O22 | C13 | C11 | C17 | 179.9° | 179.7° |
| O22 | C13 | C14 | H18 | 0.3° | 0.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C11 | C3 | 176.7° | 180.0° |
| C14 | C13 | C11 | C17 | 0.7° | 0.3° |
| C13 | C14 | C15 | H19 | 179.7° | 180.0° |
| C14 | C13 | O22 | H22 | 139.1° | 90.0° |
| C15 | C14 | C13 | C11 | 0.3° | 0.1° |
| C14 | C15 | C16 | H19 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.3° |
| C14 | C15 | C16 | C21 | 179.5° | 180.0° |
| C13 | C11 | C3 | C17 | 175.7° | 179.7° |
| C13 | C11 | C17 | C16 | 1.1° | 0.5° |
| C13 | C11 | C3 | N13 | 107.8° | 98.8° |
| C13 | C11 | C17 | C18 | 179.7° | 179.8° |
| C13 | C11 | C3 | H16 | 13.2° | 141.2° |
| C13 | C11 | C3 | H17 | 131.2° | 21.2° |
| C11 | C13 | C14 | H18 | 179.6° | 179.9° |
| C11 | C13 | O22 | H22 | 40.2° | 90.1° |
| C15 | C16 | C17 | C11 | 1.1° | 0.5° |
| C15 | C16 | C17 | C21 | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 179.8° | 179.8° |
| C15 | C16 | C21 | C20 | 179.6° | 179.2° |
| C15 | C16 | C21 | H2 | 0.4° | 0.0° |
| C16 | C15 | C14 | H18 | 179.7° | 179.9° |
| C3 | C11 | C17 | C16 | 176.8° | 179.8° |
| C11 | C3 | N13 | H16 | 121.0° | 120.0° |
| C11 | C3 | N13 | H17 | 121.0° | 120.0° |
| C3 | C11 | C17 | C18 | 4.6° | 0.1° |
| C11 | C3 | N13 | C1 | 87.8° | 180.0° |
| C11 | C3 | N13 | H15 | 92.2° | 0.0° |
| C11 | C3 | H16 | H17 | 116.8° | 120.0° |
| C11 | C17 | C16 | C18 | 178.7° | 179.7° |
| C11 | C17 | C16 | C21 | 179.1° | 179.7° |
| C17 | C11 | C3 | N13 | 76.5° | 81.5° |
| C11 | C17 | C18 | C19 | 179.5° | 180.0° |
| C11 | C17 | C18 | O1 | 0.4° | 0.1° |
| C17 | C11 | C3 | H16 | 162.5° | 38.5° |
| C17 | C11 | C3 | H17 | 44.5° | 158.5° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C16 | C17 | C18 | C19 | 0.8° | 0.3° |
| C16 | C17 | C18 | O1 | 179.0° | 179.8° |
| C17 | C16 | C21 | H2 | 179.8° | 179.8° |
| C17 | C16 | C15 | H19 | 179.3° | 179.8° |
| C21 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C21 | C20 | H2 | 180.0° | 179.2° |
| C16 | C21 | C20 | C19 | 0.3° | 0.8° |
| C21 | C16 | C15 | H19 | 0.5° | 0.1° |
| C16 | C21 | C20 | H21 | 179.7° | 180.0° |
| C3 | N13 | C1 | O15 | 3.4° | 0.1° |
| C3 | N13 | C1 | H15 | 180.0° | 180.0° |
| C3 | N13 | C1 | C2 | 178.2° | 180.0° |
| N13 | C3 | H16 | H17 | 116.9° | 120.0° |
| C17 | C18 | C19 | O1 | 179.8° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | O1 | H1 | 180.0° | 95.4° |
| C17 | C18 | C19 | H20 | 179.3° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.5° |
| C21 | C20 | C19 | H21 | 180.0° | 179.2° |
| C21 | C20 | C19 | H20 | 179.9° | 179.5° |
| O15 | C1 | N13 | C2 | 178.4° | 179.9° |
| O15 | C1 | C2 | N3 | 38.7° | 180.0° |
| O15 | C1 | C2 | C6 | 139.7° | 0.3° |
| O15 | C1 | N13 | H15 | 176.6° | 179.9° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | O1 | H1 | 0.1° | 84.7° |
| C18 | C19 | C20 | H21 | 179.9° | 179.7° |
| O1 | C18 | C19 | C20 | 179.1° | 180.0° |
| O1 | C18 | C19 | H20 | 0.9° | 0.0° |
| C19 | C20 | C21 | H2 | 179.6° | 180.0° |
| N13 | C1 | C2 | N3 | 139.8° | 0.0° |
| N13 | C1 | C2 | C6 | 41.8° | 179.8° |
| C1 | N13 | C3 | H16 | 33.2° | 60.0° |
| C1 | N13 | C3 | H17 | 151.2° | 60.1° |
| C1 | C2 | N3 | C6 | 178.6° | 179.8° |
| C1 | C2 | N3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C6 | C7 | 1.5° | 0.0° |
| C1 | C2 | C6 | C5 | 179.3° | 179.9° |
| C1 | C2 | N3 | H11 | 0.4° | 0.0° |
| C2 | C1 | N13 | H15 | 1.8° | 0.0° |
| C2 | N3 | C4 | H11 | 180.0° | 180.0° |
| N3 | C2 | C6 | C7 | 179.9° | 179.8° |
| N3 | C2 | C6 | C5 | 0.8° | 0.3° |
| C2 | N3 | C4 | C5 | 0.6° | 0.0° |
| C2 | N3 | C4 | C12 | 179.9° | 179.9° |
| C6 | C2 | N3 | C4 | 0.9° | 0.2° |
| C2 | C6 | C7 | C5 | 178.9° | 179.9° |
| C2 | C6 | C7 | C8 | 104.9° | 90.0° |
| C2 | C6 | C5 | C4 | 0.3° | 0.3° |
| C2 | C6 | C5 | C9 | 178.8° | 179.9° |
| C2 | C6 | C7 | H3 | 135.1° | 30.0° |
| C2 | C6 | C7 | H4 | 15.1° | 149.9° |
| C6 | C2 | N3 | H11 | 179.1° | 179.8° |
| N3 | C4 | C5 | C6 | 0.1° | 0.2° |
| N3 | C4 | C5 | C12 | 179.4° | 179.9° |
| N3 | C4 | C5 | C9 | 178.5° | 180.0° |
| N3 | C4 | C12 | H12 | 89.7° | 90.8° |
| N3 | C4 | C12 | H13 | 150.3° | 149.1° |
| N3 | C4 | C12 | H14 | 30.3° | 29.1° |
| C6 | C7 | C8 | H3 | 120.0° | 120.0° |
| C6 | C7 | C8 | H4 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 179.4° | 179.8° |
| C7 | C6 | C5 | C9 | 2.1° | 0.1° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | C8 | H5 | 180.0° | 60.0° |
| C6 | C7 | C8 | H6 | 60.0° | 60.0° |
| C6 | C7 | C8 | H7 | 60.0° | 180.0° |
| C8 | C7 | C6 | C5 | 74.0° | 89.9° |
| C8 | C7 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.1° |
| C7 | C8 | H5 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C6 | C5 | C4 | C9 | 178.6° | 179.9° |
| C6 | C5 | C4 | C12 | 179.5° | 179.8° |
| C6 | C5 | C9 | C10 | 25.9° | 92.0° |
| C6 | C5 | C9 | O16 | 157.3° | 88.0° |
| C5 | C6 | C7 | H3 | 46.0° | 150.1° |
| C5 | C6 | C7 | H4 | 166.0° | 30.2° |
| C4 | C5 | C9 | C10 | 152.4° | 87.8° |
| C4 | C5 | C9 | O16 | 24.3° | 92.2° |
| C5 | C4 | N3 | H11 | 179.3° | 180.0° |
| C5 | C4 | C12 | H12 | 89.6° | 89.1° |
| C5 | C4 | C12 | H13 | 30.4° | 31.0° |
| C5 | C4 | C12 | H14 | 150.4° | 150.9° |
| C12 | C4 | C5 | C9 | 0.9° | 0.1° |
| C12 | C4 | N3 | H11 | 0.1° | 0.0° |
| C4 | C12 | H12 | H13 | 120.0° | 120.0° |
| C4 | C12 | H12 | H14 | 120.0° | 120.0° |
| C4 | C12 | H13 | H14 | 120.0° | 119.9° |
| C5 | C9 | C10 | O16 | 176.7° | 180.0° |
| C5 | C9 | C10 | H8 | 176.7° | 5.0° |
| C5 | C9 | C10 | H9 | 56.7° | 125.0° |
| C5 | C9 | C10 | H10 | 63.3° | 114.9° |
| C9 | C10 | H8 | H9 | 120.0° | 119.9° |
| C9 | C10 | H8 | H10 | 120.0° | 119.9° |
| C9 | C10 | H9 | H10 | 120.0° | 120.0° |
| O16 | C9 | C10 | H8 | 0.0° | 175.0° |
| O16 | C9 | C10 | H9 | 120.0° | 55.0° |
| O16 | C9 | C10 | H10 | 120.0° | 65.0° |
| H2 | C21 | C20 | H21 | 0.4° | 0.8° |
| H3 | C7 | C8 | H5 | 60.0° | 60.0° |
| H3 | C7 | C8 | H6 | 180.0° | 180.0° |
| H3 | C7 | C8 | H7 | 60.0° | 60.0° |
| H4 | C7 | C8 | H5 | 60.0° | 179.9° |
| H4 | C7 | C8 | H6 | 60.0° | 60.0° |
| H4 | C7 | C8 | H7 | 180.0° | 60.0° |
| H5 | C8 | H6 | H7 | 120.0° | 119.9° |
| H8 | C10 | H9 | H10 | 119.9° | 120.1° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H15 | N13 | C3 | H16 | 146.8° | 120.0° |
| H15 | N13 | C3 | H17 | 28.8° | 119.9° |
| H18 | C14 | C15 | H19 | 0.3° | 0.0° |
| H20 | C19 | C20 | H21 | 0.1° | 0.4° |
