933
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C20 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | N14 | sing | 1.47Å | 1.47Å | |
| C16 | C21 | sing | 1.53Å | 1.54Å | |
| N14 | C13 | sing | 1.35Å | 1.36Å | |
| O15 | C13 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.47Å | Aromatic |
| N4 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C3 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N9 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C19 | 106.9° | 109.5° |
| C18 | C17 | C20 | 108.2° | 109.5° |
| C18 | C17 | C16 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.4° | 109.5° |
| C19 | C17 | C20 | 108.5° | 109.5° |
| C19 | C17 | C16 | 111.2° | 109.4° |
| C17 | C19 | H14 | 109.5° | 109.5° |
| C17 | C19 | H15 | 109.5° | 109.4° |
| C17 | C19 | H16 | 109.4° | 109.5° |
| C20 | C17 | C16 | 112.3° | 109.5° |
| C17 | C20 | H17 | 109.5° | 109.5° |
| C17 | C20 | H18 | 109.5° | 109.5° |
| C17 | C20 | H19 | 109.4° | 109.5° |
| C17 | C16 | N14 | 108.2° | 109.4° |
| C17 | C16 | C21 | 112.3° | 109.5° |
| C17 | C16 | H10 | 108.6° | 109.5° |
| N14 | C16 | C21 | 109.2° | 109.5° |
| C16 | N14 | C13 | 125.4° | 120.0° |
| C16 | N14 | H9 | 117.3° | 120.0° |
| N14 | C16 | H10 | 109.7° | 109.4° |
| C21 | C16 | H10 | 108.8° | 109.5° |
| C16 | C21 | H20 | 109.5° | 109.5° |
| C16 | C21 | H21 | 109.5° | 109.5° |
| C16 | C21 | H22 | 109.5° | 109.4° |
| N14 | C13 | O15 | 122.2° | 120.0° |
| N14 | C13 | C7 | 116.4° | 120.0° |
| C13 | N14 | H9 | 117.3° | 120.0° |
| O15 | C13 | C7 | 121.3° | 119.9° |
| C10 | C11 | C12 | 59.9° | 60.0° |
| C11 | C10 | C3 | 118.5° | 117.5° |
| C11 | C10 | C12 | 60.1° | 60.0° |
| C11 | C10 | H4 | 116.1° | 117.5° |
| C10 | C11 | H5 | 120.0° | 117.5° |
| C10 | C11 | H6 | 120.0° | 117.5° |
| C11 | C12 | C10 | 60.0° | 60.0° |
| C12 | C11 | H5 | 120.0° | 117.5° |
| C12 | C11 | H6 | 120.0° | 117.5° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C11 | C12 | H8 | 120.0° | 117.5° |
| C13 | C7 | C8 | 129.4° | 126.7° |
| C13 | C7 | C6 | 124.3° | 126.8° |
| C8 | C7 | C6 | 106.2° | 106.5° |
| C7 | C8 | N9 | 109.9° | 109.8° |
| C7 | C8 | H2 | 125.1° | 125.1° |
| C7 | C6 | N4 | 133.3° | 134.0° |
| C7 | C6 | C5 | 106.3° | 105.9° |
| C6 | N4 | C3 | 120.0° | 119.7° |
| N4 | C6 | C5 | 120.4° | 120.1° |
| N4 | C3 | C10 | 120.8° | 119.9° |
| N4 | C3 | C2 | 119.7° | 120.3° |
| C8 | N9 | C5 | 110.3° | 110.5° |
| N9 | C8 | H2 | 125.1° | 125.2° |
| C8 | N9 | H3 | 124.9° | 124.7° |
| C6 | C5 | N9 | 107.2° | 107.4° |
| C6 | C5 | N1 | 119.0° | 119.4° |
| C3 | C10 | C12 | 117.5° | 117.5° |
| C10 | C3 | C2 | 119.5° | 119.9° |
| C3 | C10 | H4 | 116.5° | 115.6° |
| C12 | C10 | H4 | 116.2° | 117.5° |
| C10 | C12 | H7 | 120.0° | 117.5° |
| C10 | C12 | H8 | 120.0° | 117.5° |
| C3 | C2 | N1 | 121.1° | 120.6° |
| C3 | C2 | H1 | 119.5° | 119.6° |
| N9 | C5 | N1 | 133.8° | 133.2° |
| C5 | N9 | H3 | 124.8° | 124.7° |
| C5 | N1 | C2 | 119.8° | 119.9° |
| N1 | C2 | H1 | 119.4° | 119.7° |
| H5 | C11 | H6 | 109.5° | 115.6° |
| H7 | C12 | H8 | 109.5° | 115.6° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.4° |
| H17 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H22 | 109.4° | 109.4° |
| H21 | C21 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C19 | C20 | 116.5° | 120.1° |
| C18 | C17 | C19 | C16 | 119.5° | 119.9° |
| C18 | C17 | C20 | C16 | 121.0° | 120.0° |
| C18 | C17 | C16 | N14 | 59.7° | 60.0° |
| C18 | C17 | C16 | C21 | 179.7° | 180.0° |
| C18 | C17 | C16 | H10 | 59.3° | 59.9° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C19 | H15 | 60.0° | 60.1° |
| C18 | C17 | C19 | H16 | 60.0° | 59.9° |
| C18 | C17 | C20 | H17 | 180.0° | 60.0° |
| C18 | C17 | C20 | H18 | 60.0° | 60.0° |
| C18 | C17 | C20 | H19 | 60.0° | 180.0° |
| C19 | C17 | C20 | C16 | 123.3° | 119.9° |
| C19 | C17 | C16 | N14 | 177.7° | 180.0° |
| C19 | C17 | C16 | C21 | 61.7° | 60.1° |
| C19 | C17 | C16 | H10 | 58.7° | 60.0° |
| C19 | C17 | C18 | H11 | 180.0° | 60.0° |
| C19 | C17 | C18 | H12 | 60.0° | 60.1° |
| C19 | C17 | C18 | H13 | 60.0° | 180.0° |
| C17 | C19 | H14 | H15 | 120.0° | 119.9° |
| C17 | C19 | H14 | H16 | 120.0° | 120.1° |
| C17 | C19 | H15 | H16 | 120.0° | 120.0° |
| C19 | C17 | C20 | H17 | 64.3° | 180.0° |
| C19 | C17 | C20 | H18 | 175.7° | 60.1° |
| C19 | C17 | C20 | H19 | 55.7° | 60.0° |
| C20 | C17 | C16 | N14 | 60.5° | 60.0° |
| C20 | C17 | C16 | C21 | 60.1° | 60.0° |
| C20 | C17 | C16 | H10 | 179.5° | 180.0° |
| C20 | C17 | C18 | H11 | 63.2° | 180.0° |
| C20 | C17 | C18 | H12 | 176.8° | 60.0° |
| C20 | C17 | C18 | H13 | 56.8° | 60.0° |
| C20 | C17 | C19 | H14 | 63.5° | 59.9° |
| C20 | C17 | C19 | H15 | 56.5° | 60.0° |
| C20 | C17 | C19 | H16 | 176.5° | 180.0° |
| C17 | C20 | H17 | H18 | 120.0° | 120.0° |
| C17 | C20 | H17 | H19 | 120.0° | 120.0° |
| C17 | C20 | H18 | H19 | 120.0° | 120.0° |
| C17 | C16 | N14 | C21 | 122.6° | 120.0° |
| C17 | C16 | N14 | H10 | 118.4° | 120.0° |
| C17 | C16 | C21 | H10 | 120.3° | 120.1° |
| C17 | C16 | N14 | C13 | 108.2° | 155.0° |
| C17 | C16 | N14 | H9 | 71.7° | 25.0° |
| C16 | C17 | C18 | H11 | 59.4° | 60.0° |
| C16 | C17 | C18 | H12 | 60.6° | 180.0° |
| C16 | C17 | C18 | H13 | 179.4° | 60.1° |
| C16 | C17 | C19 | H14 | 60.5° | 60.1° |
| C16 | C17 | C19 | H15 | 179.5° | 180.0° |
| C16 | C17 | C19 | H16 | 59.5° | 60.0° |
| C16 | C17 | C20 | H17 | 59.0° | 60.0° |
| C16 | C17 | C20 | H18 | 60.9° | 180.0° |
| C16 | C17 | C20 | H19 | 179.1° | 60.0° |
| C17 | C16 | C21 | H20 | 180.0° | 60.0° |
| C17 | C16 | C21 | H21 | 60.0° | 60.1° |
| C17 | C16 | C21 | H22 | 60.0° | 179.9° |
| N14 | C16 | C21 | H10 | 119.6° | 120.0° |
| C16 | N14 | C13 | H9 | 180.0° | 180.0° |
| C16 | N14 | C13 | O15 | 1.3° | 0.0° |
| C16 | N14 | C13 | C7 | 177.8° | 180.0° |
| N14 | C16 | C21 | H20 | 60.0° | 59.9° |
| N14 | C16 | C21 | H21 | 60.0° | 180.0° |
| N14 | C16 | C21 | H22 | 180.0° | 60.0° |
| C21 | C16 | N14 | C13 | 129.2° | 85.0° |
| C21 | C16 | N14 | H9 | 50.8° | 95.0° |
| C16 | C21 | H20 | H21 | 120.0° | 120.0° |
| C16 | C21 | H20 | H22 | 120.0° | 119.9° |
| C16 | C21 | H21 | H22 | 120.0° | 120.0° |
| N14 | C13 | O15 | C7 | 179.0° | 179.9° |
| N14 | C13 | C7 | C8 | 176.2° | 0.1° |
| N14 | C13 | C7 | C6 | 1.7° | 180.0° |
| C13 | N14 | C16 | H10 | 10.1° | 35.0° |
| O15 | C13 | C7 | C8 | 2.9° | 180.0° |
| O15 | C13 | C7 | C6 | 179.2° | 0.0° |
| O15 | C13 | N14 | H9 | 178.8° | 180.0° |
| C10 | C11 | C12 | H5 | 109.4° | 107.5° |
| C10 | C11 | C12 | H6 | 109.4° | 107.4° |
| C11 | C10 | C3 | N4 | 39.0° | 146.3° |
| C11 | C10 | C3 | C12 | 69.1° | 68.6° |
| C11 | C10 | C3 | H4 | 146.2° | 145.7° |
| C11 | C10 | C12 | H4 | 106.4° | 107.5° |
| C11 | C10 | C3 | C2 | 142.0° | 33.6° |
| C10 | C11 | H5 | H6 | 144.8° | 145.7° |
| C10 | C11 | C12 | H7 | 109.5° | 107.4° |
| C10 | C11 | C12 | H8 | 109.5° | 107.5° |
| C12 | C11 | H5 | H6 | 144.8° | 145.7° |
| C11 | C12 | H7 | H8 | 144.7° | 145.7° |
| C13 | C7 | C8 | C6 | 178.2° | 180.0° |
| C13 | C7 | C6 | N4 | 1.1° | 0.1° |
| C13 | C7 | C8 | N9 | 179.0° | 180.0° |
| C13 | C7 | C6 | C5 | 178.9° | 180.0° |
| C13 | C7 | C8 | H2 | 1.0° | 0.0° |
| C7 | C13 | N14 | H9 | 2.2° | 0.0° |
| C8 | C7 | C6 | N4 | 179.4° | 179.9° |
| C7 | C8 | N9 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | N9 | C5 | 0.8° | 0.0° |
| C7 | C8 | N9 | H3 | 179.2° | 179.9° |
| C7 | C6 | N4 | C5 | 180.0° | 179.9° |
| C7 | C6 | N4 | C3 | 179.7° | 179.9° |
| C6 | C7 | C8 | N9 | 0.8° | 0.0° |
| C7 | C6 | C5 | N9 | 0.1° | 0.0° |
| C7 | C6 | C5 | N1 | 179.9° | 179.9° |
| C6 | C7 | C8 | H2 | 179.2° | 179.9° |
| C6 | N4 | C3 | C10 | 179.7° | 179.9° |
| C6 | N4 | C3 | C2 | 0.8° | 0.0° |
| N4 | C6 | C5 | N9 | 179.9° | 180.0° |
| N4 | C6 | C5 | N1 | 0.2° | 0.0° |
| C3 | N4 | C6 | C5 | 0.3° | 0.0° |
| N4 | C3 | C10 | C2 | 178.9° | 179.9° |
| N4 | C3 | C10 | C12 | 30.1° | 145.1° |
| N4 | C3 | C2 | N1 | 0.8° | 0.0° |
| N4 | C3 | C2 | H1 | 179.2° | 180.0° |
| N4 | C3 | C10 | H4 | 174.8° | 0.6° |
| C8 | N9 | C5 | C6 | 0.4° | 0.1° |
| C8 | N9 | C5 | H3 | 180.0° | 180.0° |
| C8 | N9 | C5 | N1 | 179.7° | 179.9° |
| C6 | C5 | N9 | N1 | 179.9° | 180.0° |
| C6 | C5 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | N9 | H3 | 179.6° | 179.9° |
| C3 | C10 | C12 | H4 | 144.8° | 145.0° |
| C10 | C3 | C2 | N1 | 179.8° | 180.0° |
| C10 | C3 | C2 | H1 | 0.2° | 0.0° |
| C3 | C10 | C11 | H5 | 143.4° | 145.0° |
| C3 | C10 | C11 | H6 | 2.3° | 0.0° |
| C3 | C10 | C12 | H7 | 141.8° | 0.0° |
| C3 | C10 | C12 | H8 | 0.7° | 145.0° |
| C12 | C10 | C3 | C2 | 148.8° | 35.0° |
| C10 | C12 | H7 | H8 | 144.7° | 145.7° |
| C3 | C2 | N1 | C5 | 0.4° | 0.0° |
| C3 | C2 | N1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C10 | H4 | 4.1° | 179.3° |
| N9 | C5 | N1 | C2 | 180.0° | 180.0° |
| C5 | N9 | C8 | H2 | 179.2° | 180.0° |
| C5 | N1 | C2 | H1 | 179.6° | 180.0° |
| N1 | C5 | N9 | H3 | 0.4° | 0.1° |
| H2 | C8 | N9 | H3 | 0.8° | 0.0° |
| H4 | C10 | C11 | H5 | 2.9° | 0.0° |
| H4 | C10 | C11 | H6 | 144.0° | 145.0° |
| H4 | C10 | C12 | H7 | 3.0° | 145.0° |
| H4 | C10 | C12 | H8 | 144.1° | 0.0° |
| H5 | C11 | C12 | H7 | 0.1° | 145.1° |
| H5 | C11 | C12 | H8 | 141.1° | 0.0° |
| H6 | C11 | C12 | H7 | 141.1° | 0.0° |
| H6 | C11 | C12 | H8 | 0.1° | 145.0° |
| H9 | N14 | C16 | H10 | 169.9° | 145.0° |
| H10 | C16 | C21 | H20 | 59.7° | 179.9° |
| H10 | C16 | C21 | H21 | 179.7° | 60.0° |
| H10 | C16 | C21 | H22 | 60.3° | 60.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
| H20 | C21 | H21 | H22 | 120.0° | 120.0° |
