19R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C16 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | N13 | sing | 1.47Å | 1.47Å | |
| O20 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| N13 | C10 | sing | 1.35Å | 1.35Å | |
| O11 | C10 | doub | 1.22Å | 1.22Å | |
| C10 | C7 | sing | 1.47Å | 1.47Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C2 | sing | 1.51Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| N9 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O20 | H17 | sing | 0.97Å | 0.95Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C16 | C17 | 110.4° | 109.5° |
| C21 | C16 | N13 | 107.7° | 109.5° |
| C21 | C16 | H10 | 109.2° | 109.5° |
| C16 | C21 | H18 | 109.5° | 109.5° |
| C16 | C21 | H19 | 109.5° | 109.5° |
| C16 | C21 | H20 | 109.5° | 109.5° |
| C18 | C17 | C16 | 110.4° | 109.5° |
| C18 | C17 | O20 | 109.4° | 109.5° |
| C18 | C17 | C19 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C16 | N13 | 110.2° | 109.4° |
| C16 | C17 | O20 | 110.1° | 109.4° |
| C16 | C17 | C19 | 110.0° | 109.5° |
| C17 | C16 | H10 | 109.2° | 109.5° |
| C16 | N13 | C10 | 123.9° | 120.0° |
| C16 | N13 | H5 | 118.1° | 120.0° |
| N13 | C16 | H10 | 110.1° | 109.4° |
| O20 | C17 | C19 | 107.5° | 109.5° |
| C17 | O20 | H17 | 109.5° | 114.0° |
| C17 | C19 | H14 | 109.5° | 109.4° |
| C17 | C19 | H15 | 109.5° | 109.5° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| N13 | C10 | O11 | 122.5° | 120.0° |
| N13 | C10 | C7 | 118.0° | 120.0° |
| C10 | N13 | H5 | 118.0° | 120.0° |
| O11 | C10 | C7 | 119.5° | 120.0° |
| C10 | C7 | C8 | 126.3° | 126.8° |
| C10 | C7 | C6 | 126.7° | 126.8° |
| C12 | C14 | C15 | 59.8° | 60.0° |
| C14 | C12 | C2 | 118.3° | 117.5° |
| C14 | C12 | C15 | 60.2° | 60.0° |
| C14 | C12 | H4 | 115.9° | 117.5° |
| C12 | C14 | H6 | 120.1° | 117.5° |
| C12 | C14 | H7 | 120.0° | 117.5° |
| C14 | C15 | C12 | 60.0° | 60.0° |
| C15 | C14 | H6 | 120.1° | 117.5° |
| C15 | C14 | H7 | 120.1° | 117.5° |
| C14 | C15 | H8 | 120.0° | 117.6° |
| C14 | C15 | H9 | 120.0° | 117.5° |
| C8 | C7 | C6 | 107.0° | 106.5° |
| C7 | C8 | N9 | 109.8° | 109.8° |
| C7 | C8 | H2 | 125.0° | 125.1° |
| C7 | C6 | N3 | 134.4° | 134.1° |
| C7 | C6 | C5 | 105.1° | 105.8° |
| C6 | N3 | C2 | 119.5° | 119.7° |
| N3 | C6 | C5 | 120.4° | 120.1° |
| N3 | C2 | C12 | 121.7° | 119.8° |
| N3 | C2 | C1 | 119.8° | 120.3° |
| C8 | N9 | C5 | 110.1° | 110.5° |
| N9 | C8 | H2 | 125.1° | 125.1° |
| C8 | N9 | H3 | 125.0° | 124.7° |
| C6 | C5 | N9 | 107.9° | 107.4° |
| C6 | C5 | N4 | 119.1° | 119.4° |
| C2 | C12 | C15 | 118.3° | 117.5° |
| C12 | C2 | C1 | 118.6° | 119.8° |
| C2 | C12 | H4 | 116.4° | 115.5° |
| C15 | C12 | H4 | 116.0° | 117.5° |
| C12 | C15 | H8 | 120.0° | 117.5° |
| C12 | C15 | H9 | 120.0° | 117.4° |
| C2 | C1 | N4 | 121.8° | 120.6° |
| C2 | C1 | H1 | 119.1° | 119.7° |
| N9 | C5 | N4 | 133.0° | 133.2° |
| C5 | N9 | H3 | 124.9° | 124.7° |
| C5 | N4 | C1 | 119.4° | 119.9° |
| N4 | C1 | H1 | 119.1° | 119.7° |
| H6 | C14 | H7 | 109.4° | 115.5° |
| H8 | C15 | H9 | 109.4° | 115.6° |
| H11 | C18 | H12 | 109.5° | 109.4° |
| H11 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H18 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C16 | C17 | C18 | 49.2° | 65.0° |
| C21 | C16 | C17 | N13 | 118.9° | 120.0° |
| C21 | C16 | C17 | H10 | 120.1° | 120.1° |
| C21 | C16 | N13 | H10 | 119.0° | 120.0° |
| C21 | C16 | C17 | O20 | 71.7° | 55.0° |
| C21 | C16 | C17 | C19 | 170.0° | 175.0° |
| C21 | C16 | N13 | C10 | 92.9° | 85.0° |
| C21 | C16 | N13 | H5 | 87.1° | 95.0° |
| C16 | C21 | H18 | H19 | 120.0° | 120.0° |
| C16 | C21 | H18 | H20 | 120.0° | 120.0° |
| C16 | C21 | H19 | H20 | 120.0° | 120.0° |
| C18 | C17 | C16 | O20 | 120.8° | 120.0° |
| C18 | C17 | C16 | C19 | 120.9° | 120.0° |
| C18 | C17 | C16 | N13 | 168.1° | 175.0° |
| C18 | C17 | O20 | C19 | 118.8° | 120.0° |
| C18 | C17 | C16 | H10 | 70.9° | 55.1° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.1° |
| C18 | C17 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C19 | H15 | 60.0° | 60.0° |
| C18 | C17 | C19 | H16 | 60.0° | 60.0° |
| C18 | C17 | O20 | H17 | 180.0° | 60.0° |
| C17 | C16 | N13 | H10 | 120.5° | 119.9° |
| C16 | C17 | O20 | C19 | 119.8° | 120.0° |
| C17 | C16 | N13 | C10 | 146.6° | 155.0° |
| C17 | C16 | N13 | H5 | 33.4° | 25.0° |
| C16 | C17 | C18 | H11 | 180.0° | 60.0° |
| C16 | C17 | C18 | H12 | 60.0° | 180.0° |
| C16 | C17 | C18 | H13 | 60.0° | 59.9° |
| C16 | C17 | C19 | H14 | 58.6° | 60.0° |
| C16 | C17 | C19 | H15 | 178.6° | 180.0° |
| C16 | C17 | C19 | H16 | 61.4° | 60.0° |
| C16 | C17 | O20 | H17 | 58.6° | 180.0° |
| C17 | C16 | C21 | H18 | 180.0° | 60.0° |
| C17 | C16 | C21 | H19 | 60.0° | 180.0° |
| C17 | C16 | C21 | H20 | 60.0° | 60.0° |
| N13 | C16 | C17 | O20 | 47.2° | 65.0° |
| N13 | C16 | C17 | C19 | 71.1° | 55.0° |
| C16 | N13 | C10 | H5 | 180.0° | 180.0° |
| C16 | N13 | C10 | O11 | 0.4° | 0.0° |
| C16 | N13 | C10 | C7 | 178.6° | 180.0° |
| N13 | C16 | C21 | H18 | 59.6° | 59.9° |
| N13 | C16 | C21 | H19 | 179.6° | 60.0° |
| N13 | C16 | C21 | H20 | 60.4° | 180.0° |
| O20 | C17 | C16 | H10 | 168.2° | 175.1° |
| O20 | C17 | C18 | H11 | 58.8° | 180.0° |
| O20 | C17 | C18 | H12 | 61.2° | 60.0° |
| O20 | C17 | C18 | H13 | 178.8° | 60.0° |
| O20 | C17 | C19 | H14 | 61.2° | 60.0° |
| O20 | C17 | C19 | H15 | 58.8° | 60.0° |
| O20 | C17 | C19 | H16 | 178.7° | 179.9° |
| C19 | C17 | C16 | H10 | 50.0° | 64.9° |
| C19 | C17 | C18 | H11 | 58.8° | 60.0° |
| C19 | C17 | C18 | H12 | 178.8° | 60.0° |
| C19 | C17 | C18 | H13 | 61.2° | 180.0° |
| C17 | C19 | H14 | H15 | 120.0° | 120.0° |
| C17 | C19 | H14 | H16 | 120.0° | 120.0° |
| C17 | C19 | H15 | H16 | 120.0° | 120.0° |
| C19 | C17 | O20 | H17 | 61.2° | 60.0° |
| N13 | C10 | O11 | C7 | 178.2° | 180.0° |
| N13 | C10 | C7 | C8 | 169.2° | 0.0° |
| N13 | C10 | C7 | C6 | 8.9° | 179.6° |
| C10 | N13 | C16 | H10 | 26.1° | 35.0° |
| O11 | C10 | C7 | C8 | 9.1° | 180.0° |
| O11 | C10 | C7 | C6 | 172.8° | 0.4° |
| O11 | C10 | N13 | H5 | 179.6° | 180.0° |
| C10 | C7 | C8 | C6 | 178.4° | 179.7° |
| C10 | C7 | C6 | N3 | 1.6° | 0.3° |
| C10 | C7 | C8 | N9 | 178.7° | 180.0° |
| C10 | C7 | C6 | C5 | 178.5° | 179.9° |
| C10 | C7 | C8 | H2 | 1.3° | 0.3° |
| C7 | C10 | N13 | H5 | 1.4° | 0.0° |
| C12 | C14 | C15 | H6 | 109.4° | 107.5° |
| C12 | C14 | C15 | H7 | 109.4° | 107.5° |
| C14 | C12 | C2 | N3 | 30.0° | 146.3° |
| C14 | C12 | C2 | C15 | 69.4° | 68.6° |
| C14 | C12 | C2 | H4 | 145.2° | 145.7° |
| C14 | C12 | C15 | H4 | 106.3° | 107.5° |
| C14 | C12 | C2 | C1 | 150.6° | 33.6° |
| C12 | C14 | H6 | H7 | 144.8° | 145.7° |
| C12 | C14 | C15 | H8 | 109.5° | 107.4° |
| C12 | C14 | C15 | H9 | 109.5° | 107.4° |
| C15 | C14 | H6 | H7 | 144.9° | 145.7° |
| C14 | C15 | H8 | H9 | 144.7° | 145.8° |
| C8 | C7 | C6 | N3 | 179.9° | 180.0° |
| C7 | C8 | N9 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.1° | 0.2° |
| C7 | C8 | N9 | C5 | 0.4° | 0.3° |
| C7 | C8 | N9 | H3 | 179.6° | 180.0° |
| C7 | C6 | N3 | C5 | 179.9° | 179.8° |
| C7 | C6 | N3 | C2 | 179.9° | 180.0° |
| C6 | C7 | C8 | N9 | 0.3° | 0.3° |
| C7 | C6 | C5 | N9 | 0.1° | 0.0° |
| C7 | C6 | C5 | N4 | 179.6° | 179.7° |
| C6 | C7 | C8 | H2 | 179.7° | 180.0° |
| C6 | N3 | C2 | C12 | 179.8° | 180.0° |
| C6 | N3 | C2 | C1 | 0.5° | 0.0° |
| N3 | C6 | C5 | N9 | 179.8° | 179.9° |
| N3 | C6 | C5 | N4 | 0.4° | 0.5° |
| C2 | N3 | C6 | C5 | 0.0° | 0.2° |
| N3 | C2 | C12 | C1 | 179.4° | 180.0° |
| N3 | C2 | C12 | C15 | 39.4° | 145.0° |
| N3 | C2 | C1 | N4 | 0.6° | 0.0° |
| N3 | C2 | C1 | H1 | 179.3° | 179.8° |
| N3 | C2 | C12 | H4 | 175.3° | 0.6° |
| C8 | N9 | C5 | C6 | 0.3° | 0.1° |
| C8 | N9 | C5 | H3 | 180.0° | 179.7° |
| C8 | N9 | C5 | N4 | 179.7° | 179.4° |
| C6 | C5 | N9 | N4 | 179.3° | 179.5° |
| C6 | C5 | N4 | C1 | 0.2° | 0.5° |
| C6 | C5 | N9 | H3 | 179.7° | 179.8° |
| C2 | C12 | C15 | H4 | 145.5° | 145.0° |
| C12 | C2 | C1 | N4 | 180.0° | 180.0° |
| C12 | C2 | C1 | H1 | 0.0° | 0.3° |
| C2 | C12 | C14 | H6 | 142.4° | 145.0° |
| C2 | C12 | C14 | H7 | 1.3° | 0.0° |
| C2 | C12 | C15 | H8 | 142.3° | 0.1° |
| C2 | C12 | C15 | H9 | 1.3° | 145.0° |
| C15 | C12 | C2 | C1 | 140.0° | 35.0° |
| C12 | C15 | H8 | H9 | 144.7° | 145.6° |
| C2 | C1 | N4 | C5 | 0.3° | 0.3° |
| C2 | C1 | N4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C12 | H4 | 5.4° | 179.3° |
| N9 | C5 | N4 | C1 | 179.5° | 180.0° |
| C5 | N9 | C8 | H2 | 179.6° | 180.0° |
| C5 | N4 | C1 | H1 | 179.7° | 180.0° |
| N4 | C5 | N9 | H3 | 0.3° | 0.3° |
| H2 | C8 | N9 | H3 | 0.4° | 0.3° |
| H4 | C12 | C14 | H6 | 3.0° | 0.0° |
| H4 | C12 | C14 | H7 | 144.1° | 145.0° |
| H4 | C12 | C15 | H8 | 3.2° | 144.9° |
| H4 | C12 | C15 | H9 | 144.2° | 0.0° |
| H5 | N13 | C16 | H10 | 153.9° | 145.0° |
| H6 | C14 | C15 | H8 | 0.1° | 145.1° |
| H6 | C14 | C15 | H9 | 141.1° | 0.1° |
| H7 | C14 | C15 | H8 | 141.1° | 0.1° |
| H7 | C14 | C15 | H9 | 0.1° | 145.1° |
| H10 | C16 | C21 | H18 | 59.9° | 179.9° |
| H10 | C16 | C21 | H19 | 60.1° | 60.0° |
| H10 | C16 | C21 | H20 | 180.0° | 60.0° |
| H11 | C18 | H12 | H13 | 120.0° | 119.9° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
