RLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C10 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | N03 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N03 | C12 | sing | 1.47Å | 1.47Å | |
| N03 | C09 | sing | 1.35Å | 1.41Å | |
| O01 | C09 | doub | 1.22Å | 1.21Å | |
| C09 | C07 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.41Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.31Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| C08 | C01 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C01 | sing | 1.42Å | 1.42Å | Aromatic |
| C04 | N02 | sing | 1.34Å | 1.38Å | Aromatic |
| C01 | N01 | sing | 1.34Å | 1.40Å | Aromatic |
| N02 | C03 | doub | 1.31Å | 1.31Å | Aromatic |
| N01 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.41Å | 1.46Å | Aromatic |
| C02 | C18 | sing | 1.48Å | 1.54Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.46Å | 1.45Å | |
| C15 | C24 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | doub | 1.34Å | 1.35Å | |
| C24 | O02 | doub | 1.22Å | 1.22Å | |
| C24 | N04 | sing | 1.35Å | 1.42Å | |
| C22 | N04 | sing | 1.37Å | 1.38Å | |
| N04 | C23 | sing | 1.46Å | 1.48Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C14 | C13 | 108.0° | 109.3° |
| C14 | C10 | C11 | 109.8° | 109.5° |
| C14 | C10 | H1 | 109.4° | 109.5° |
| C14 | C10 | H2 | 109.4° | 109.5° |
| C10 | C14 | H13 | 109.8° | 109.5° |
| C10 | C14 | H14 | 109.8° | 109.5° |
| C14 | C13 | N03 | 112.7° | 108.8° |
| C14 | C13 | H11 | 108.7° | 109.6° |
| C14 | C13 | H12 | 108.6° | 109.7° |
| C13 | C14 | H13 | 109.8° | 109.5° |
| C13 | C14 | H14 | 109.8° | 109.5° |
| C10 | C11 | C12 | 110.2° | 109.3° |
| C11 | C10 | H1 | 109.4° | 109.5° |
| C11 | C10 | H2 | 109.4° | 109.5° |
| C10 | C11 | H3 | 109.3° | 109.5° |
| C10 | C11 | H4 | 109.3° | 109.5° |
| C13 | N03 | C12 | 112.9° | 118.7° |
| C13 | N03 | C09 | 127.0° | 120.6° |
| N03 | C13 | H11 | 108.7° | 109.6° |
| N03 | C13 | H12 | 108.7° | 109.6° |
| C11 | C12 | N03 | 110.4° | 108.8° |
| C12 | C11 | H3 | 109.3° | 109.5° |
| C12 | C11 | H4 | 109.3° | 109.5° |
| C11 | C12 | H9 | 109.2° | 109.6° |
| C11 | C12 | H10 | 109.2° | 109.6° |
| C12 | N03 | C09 | 120.1° | 120.6° |
| N03 | C12 | H9 | 109.2° | 109.6° |
| N03 | C12 | H10 | 109.2° | 109.7° |
| N03 | C09 | O01 | 119.7° | 120.0° |
| N03 | C09 | C07 | 124.6° | 120.0° |
| O01 | C09 | C07 | 115.7° | 120.0° |
| C09 | C07 | C06 | 117.3° | 119.8° |
| C09 | C07 | C08 | 128.1° | 119.8° |
| C07 | C06 | C05 | 124.0° | 120.9° |
| C06 | C07 | C08 | 114.6° | 120.5° |
| C07 | C06 | H7 | 118.0° | 119.6° |
| C06 | C05 | C04 | 121.6° | 120.1° |
| C06 | C05 | H6 | 119.2° | 120.0° |
| C05 | C06 | H7 | 118.0° | 119.6° |
| C07 | C08 | C01 | 124.8° | 119.5° |
| C07 | C08 | H8 | 117.6° | 120.3° |
| C05 | C04 | C01 | 118.2° | 119.6° |
| C05 | C04 | N02 | 125.1° | 120.7° |
| C04 | C05 | H6 | 119.2° | 120.0° |
| C08 | C01 | C04 | 116.8° | 119.5° |
| C08 | C01 | N01 | 121.3° | 120.8° |
| C01 | C08 | H8 | 117.6° | 120.2° |
| C01 | C04 | N02 | 116.7° | 119.7° |
| C04 | C01 | N01 | 121.9° | 119.7° |
| C04 | N02 | C03 | 119.3° | 119.9° |
| C01 | N01 | C02 | 121.5° | 119.7° |
| N02 | C03 | C02 | 126.4° | 120.6° |
| N02 | C03 | H5 | 116.8° | 119.6° |
| N01 | C02 | C03 | 114.1° | 120.5° |
| N01 | C02 | C18 | 121.2° | 119.8° |
| C03 | C02 | C18 | 124.6° | 119.7° |
| C02 | C03 | H5 | 116.8° | 119.8° |
| C02 | C18 | C17 | 116.3° | 119.7° |
| C02 | C18 | C19 | 130.6° | 119.8° |
| C17 | C18 | C19 | 113.1° | 120.5° |
| C18 | C17 | C16 | 123.2° | 120.7° |
| C18 | C17 | H16 | 118.4° | 119.6° |
| C18 | C19 | C20 | 125.2° | 119.3° |
| C18 | C19 | H17 | 117.4° | 120.4° |
| C17 | C16 | C15 | 122.7° | 119.9° |
| C17 | C16 | H15 | 118.7° | 120.1° |
| C16 | C17 | H16 | 118.4° | 119.6° |
| C19 | C20 | C15 | 119.2° | 119.8° |
| C19 | C20 | C21 | 127.1° | 121.9° |
| C20 | C19 | H17 | 117.4° | 120.4° |
| C16 | C15 | C20 | 116.6° | 119.9° |
| C16 | C15 | C24 | 121.1° | 121.9° |
| C15 | C16 | H15 | 118.7° | 120.1° |
| C15 | C20 | C21 | 113.7° | 118.3° |
| C20 | C15 | C24 | 122.3° | 118.3° |
| C20 | C21 | C22 | 124.9° | 119.4° |
| C20 | C21 | H18 | 117.5° | 120.2° |
| C15 | C24 | O02 | 124.0° | 120.4° |
| C15 | C24 | N04 | 119.4° | 119.3° |
| C21 | C22 | N04 | 122.1° | 122.4° |
| C22 | C21 | H18 | 117.5° | 120.3° |
| C21 | C22 | H19 | 119.0° | 118.8° |
| O02 | C24 | N04 | 116.6° | 120.3° |
| C24 | N04 | C22 | 117.5° | 122.3° |
| C24 | N04 | C23 | 118.8° | 118.9° |
| C22 | N04 | C23 | 123.7° | 118.9° |
| N04 | C22 | H19 | 118.9° | 118.7° |
| N04 | C23 | H20 | 109.5° | 109.5° |
| N04 | C23 | H21 | 109.5° | 109.5° |
| N04 | C23 | H22 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.6° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.4° |
| H20 | C23 | H22 | 109.4° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C14 | C13 | H13 | 119.8° | 119.9° |
| C10 | C14 | C13 | H14 | 119.8° | 120.0° |
| C14 | C10 | C11 | H1 | 120.1° | 120.1° |
| C14 | C10 | C11 | H2 | 120.1° | 120.0° |
| C10 | C14 | C13 | N03 | 57.5° | 54.7° |
| C14 | C10 | C11 | C12 | 59.1° | 61.4° |
| C14 | C10 | H1 | H2 | 119.9° | 120.0° |
| C14 | C10 | C11 | H3 | 179.2° | 58.6° |
| C14 | C10 | C11 | H4 | 61.0° | 178.7° |
| C10 | C14 | C13 | H11 | 178.0° | 65.2° |
| C10 | C14 | C13 | H12 | 63.0° | 174.5° |
| C10 | C14 | H13 | H14 | 120.7° | 120.1° |
| C13 | C14 | C10 | C11 | 58.9° | 61.4° |
| C14 | C13 | N03 | H11 | 120.5° | 119.8° |
| C14 | C13 | N03 | H12 | 120.5° | 119.9° |
| C14 | C13 | N03 | C12 | 56.2° | 53.6° |
| C14 | C13 | N03 | C09 | 124.6° | 126.4° |
| C13 | C14 | C10 | H1 | 61.1° | 58.7° |
| C13 | C14 | C10 | H2 | 179.0° | 178.6° |
| C14 | C13 | H11 | H12 | 118.5° | 120.4° |
| C13 | C14 | H13 | H14 | 120.7° | 120.1° |
| C10 | C11 | C12 | H3 | 120.1° | 119.9° |
| C10 | C11 | C12 | H4 | 120.1° | 120.0° |
| C10 | C11 | C12 | N03 | 55.4° | 54.6° |
| C11 | C10 | H1 | H2 | 119.8° | 120.0° |
| C10 | C11 | H3 | H4 | 119.7° | 120.1° |
| C10 | C11 | C12 | H9 | 64.7° | 174.4° |
| C10 | C11 | C12 | H10 | 175.6° | 65.3° |
| C11 | C10 | C14 | H13 | 60.8° | 178.7° |
| C11 | C10 | C14 | H14 | 178.7° | 58.6° |
| C13 | N03 | C12 | C11 | 53.8° | 53.7° |
| C13 | N03 | C12 | C09 | 179.2° | 179.9° |
| C13 | N03 | C09 | O01 | 0.5° | 5.9° |
| C13 | N03 | C09 | C07 | 179.4° | 174.1° |
| C13 | N03 | C12 | H9 | 66.3° | 173.5° |
| C13 | N03 | C12 | H10 | 174.0° | 66.2° |
| N03 | C13 | H11 | H12 | 118.5° | 120.3° |
| N03 | C13 | C14 | H13 | 62.3° | 174.6° |
| N03 | C13 | C14 | H14 | 177.3° | 65.3° |
| C11 | C12 | N03 | H9 | 120.1° | 119.8° |
| C11 | C12 | N03 | H10 | 120.2° | 119.9° |
| C11 | C12 | N03 | C09 | 127.0° | 126.4° |
| C12 | C11 | C10 | H1 | 61.0° | 58.7° |
| C12 | C11 | C10 | H2 | 179.1° | 178.6° |
| C12 | C11 | H3 | H4 | 119.6° | 120.1° |
| C11 | C12 | H9 | H10 | 119.6° | 120.2° |
| C12 | N03 | C09 | O01 | 179.6° | 174.1° |
| C12 | N03 | C09 | C07 | 0.3° | 5.8° |
| N03 | C12 | C11 | H3 | 175.6° | 65.3° |
| N03 | C12 | C11 | H4 | 64.7° | 174.6° |
| N03 | C12 | H9 | H10 | 119.5° | 120.4° |
| C12 | N03 | C13 | H11 | 176.7° | 66.1° |
| C12 | N03 | C13 | H12 | 64.3° | 173.6° |
| N03 | C09 | O01 | C07 | 179.9° | 179.9° |
| N03 | C09 | C07 | C06 | 80.3° | 138.3° |
| N03 | C09 | C07 | C08 | 100.4° | 41.9° |
| C09 | N03 | C12 | H9 | 112.9° | 6.6° |
| C09 | N03 | C12 | H10 | 6.8° | 113.7° |
| C09 | N03 | C13 | H11 | 4.1° | 113.8° |
| C09 | N03 | C13 | H12 | 114.9° | 6.5° |
| O01 | C09 | C07 | C06 | 99.8° | 41.6° |
| O01 | C09 | C07 | C08 | 79.6° | 138.2° |
| C09 | C07 | C06 | C08 | 179.4° | 179.8° |
| C09 | C07 | C06 | C05 | 179.9° | 180.0° |
| C09 | C07 | C08 | C01 | 179.6° | 179.7° |
| C09 | C07 | C06 | H7 | 0.1° | 0.3° |
| C09 | C07 | C08 | H8 | 0.4° | 0.3° |
| C07 | C06 | C05 | H7 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 0.5° | 0.0° |
| C06 | C07 | C08 | C01 | 0.2° | 0.5° |
| C07 | C06 | C05 | H6 | 179.5° | 180.0° |
| C06 | C07 | C08 | H8 | 179.8° | 179.9° |
| C05 | C06 | C07 | C08 | 0.5° | 0.2° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C01 | 0.3° | 0.0° |
| C06 | C05 | C04 | N02 | 179.9° | 180.0° |
| C07 | C08 | C01 | H8 | 180.0° | 179.4° |
| C07 | C08 | C01 | C04 | 0.0° | 0.6° |
| C07 | C08 | C01 | N01 | 179.8° | 179.8° |
| C08 | C07 | C06 | H7 | 179.5° | 180.0° |
| C05 | C04 | C01 | C08 | 0.1° | 0.3° |
| C05 | C04 | C01 | N02 | 179.8° | 180.0° |
| C05 | C04 | C01 | N01 | 179.8° | 180.0° |
| C05 | C04 | N02 | C03 | 179.8° | 180.0° |
| C04 | C05 | C06 | H7 | 179.5° | 179.7° |
| C08 | C01 | C04 | N01 | 179.8° | 179.7° |
| C08 | C01 | C04 | N02 | 179.9° | 179.7° |
| C08 | C01 | N01 | C02 | 179.2° | 179.7° |
| C01 | C04 | N02 | C03 | 0.0° | 0.0° |
| C04 | C01 | N01 | C02 | 0.9° | 0.1° |
| C01 | C04 | C05 | H6 | 179.7° | 180.0° |
| C04 | C01 | C08 | H8 | 180.0° | 180.0° |
| N02 | C04 | C01 | N01 | 0.1° | 0.1° |
| C04 | N02 | C03 | C02 | 0.8° | 0.0° |
| C04 | N02 | C03 | H5 | 179.2° | 180.0° |
| N02 | C04 | C05 | H6 | 0.1° | 0.0° |
| C01 | N01 | C02 | C03 | 1.5° | 0.0° |
| C01 | N01 | C02 | C18 | 178.7° | 180.0° |
| N01 | C01 | C08 | H8 | 0.2° | 0.4° |
| N02 | C03 | C02 | N01 | 1.6° | 0.0° |
| N02 | C03 | C02 | H5 | 180.0° | 180.0° |
| N02 | C03 | C02 | C18 | 178.6° | 180.0° |
| N01 | C02 | C03 | C18 | 177.0° | 180.0° |
| N01 | C02 | C18 | C17 | 33.5° | 0.1° |
| N01 | C02 | C18 | C19 | 149.5° | 180.0° |
| N01 | C02 | C03 | H5 | 178.4° | 180.0° |
| C03 | C02 | C18 | C17 | 143.3° | 180.0° |
| C03 | C02 | C18 | C19 | 33.7° | 0.0° |
| C02 | C18 | C17 | C19 | 177.5° | 180.0° |
| C02 | C18 | C17 | C16 | 178.7° | 180.0° |
| C02 | C18 | C19 | C20 | 178.3° | 179.8° |
| C18 | C02 | C03 | H5 | 1.4° | 0.0° |
| C02 | C18 | C17 | H16 | 1.2° | 0.1° |
| C02 | C18 | C19 | H17 | 1.7° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.2° | 0.3° |
| C18 | C17 | C16 | C15 | 0.6° | 0.1° |
| C18 | C17 | C16 | H15 | 179.4° | 180.0° |
| C17 | C18 | C19 | H17 | 178.7° | 179.9° |
| C19 | C18 | C17 | C16 | 1.2° | 0.1° |
| C18 | C19 | C20 | H17 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.6° | 0.5° |
| C18 | C19 | C20 | C21 | 179.2° | 180.0° |
| C19 | C18 | C17 | H16 | 178.7° | 180.0° |
| C17 | C16 | C15 | H15 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | C16 | C15 | C24 | 179.9° | 180.0° |
| C19 | C20 | C15 | C16 | 0.1° | 0.5° |
| C19 | C20 | C15 | C21 | 179.9° | 179.6° |
| C19 | C20 | C15 | C24 | 179.9° | 179.8° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | H18 | 0.1° | 0.1° |
| C16 | C15 | C20 | C24 | 180.0° | 179.8° |
| C16 | C15 | C20 | C21 | 180.0° | 180.0° |
| C16 | C15 | C24 | O02 | 0.1° | 0.1° |
| C16 | C15 | C24 | N04 | 179.9° | 179.2° |
| C15 | C16 | C17 | H16 | 179.3° | 180.0° |
| C15 | C20 | C21 | C22 | 0.1° | 0.4° |
| C20 | C15 | C24 | O02 | 179.9° | 179.8° |
| C20 | C15 | C24 | N04 | 0.0° | 0.5° |
| C20 | C15 | C16 | H15 | 179.9° | 179.8° |
| C15 | C20 | C19 | H17 | 179.4° | 179.7° |
| C15 | C20 | C21 | H18 | 180.0° | 179.5° |
| C21 | C20 | C15 | C24 | 0.0° | 0.2° |
| C20 | C21 | C22 | H18 | 180.0° | 179.9° |
| C20 | C21 | C22 | N04 | 0.0° | 0.1° |
| C21 | C20 | C19 | H17 | 0.8° | 0.2° |
| C20 | C21 | C22 | H19 | 180.0° | 180.0° |
| C15 | C24 | O02 | N04 | 179.9° | 179.3° |
| C15 | C24 | N04 | C22 | 0.1° | 1.0° |
| C15 | C24 | N04 | C23 | 180.0° | 179.8° |
| C24 | C15 | C16 | H15 | 0.1° | 0.0° |
| C21 | C22 | N04 | C24 | 0.1° | 0.8° |
| C21 | C22 | N04 | H19 | 180.0° | 180.0° |
| C21 | C22 | N04 | C23 | 180.0° | 180.0° |
| O02 | C24 | N04 | C22 | 179.9° | 179.7° |
| O02 | C24 | N04 | C23 | 0.1° | 0.5° |
| C24 | N04 | C22 | C23 | 179.9° | 179.2° |
| C24 | N04 | C22 | H19 | 179.9° | 179.2° |
| C24 | N04 | C23 | H20 | 180.0° | 179.3° |
| C24 | N04 | C23 | H21 | 60.0° | 60.8° |
| C24 | N04 | C23 | H22 | 60.0° | 59.3° |
| N04 | C22 | C21 | H18 | 180.0° | 180.0° |
| C22 | N04 | C23 | H20 | 0.1° | 0.0° |
| C22 | N04 | C23 | H21 | 119.9° | 120.0° |
| C22 | N04 | C23 | H22 | 120.0° | 120.0° |
| C23 | N04 | C22 | H19 | 0.0° | 0.0° |
| N04 | C23 | H20 | H21 | 120.0° | 120.0° |
| N04 | C23 | H20 | H22 | 120.0° | 120.0° |
| N04 | C23 | H21 | H22 | 120.0° | 120.0° |
| H1 | C10 | C11 | H3 | 59.1° | 178.6° |
| H1 | C10 | C11 | H4 | 178.9° | 61.3° |
| H1 | C10 | C14 | H13 | 179.1° | 61.3° |
| H1 | C10 | C14 | H14 | 58.7° | 178.6° |
| H2 | C10 | C11 | H3 | 60.7° | 61.4° |
| H2 | C10 | C11 | H4 | 59.0° | 58.6° |
| H2 | C10 | C14 | H13 | 59.2° | 58.6° |
| H2 | C10 | C14 | H14 | 61.2° | 61.4° |
| H3 | C11 | C12 | H9 | 55.4° | 54.5° |
| H3 | C11 | C12 | H10 | 64.3° | 174.7° |
| H4 | C11 | C12 | H9 | 175.2° | 65.6° |
| H4 | C11 | C12 | H10 | 55.5° | 54.6° |
| H6 | C05 | C06 | H7 | 0.5° | 0.3° |
| H11 | C13 | C14 | H13 | 58.2° | 54.8° |
| H11 | C13 | C14 | H14 | 62.2° | 174.9° |
| H12 | C13 | C14 | H13 | 177.3° | 65.6° |
| H12 | C13 | C14 | H14 | 56.8° | 54.5° |
| H15 | C16 | C17 | H16 | 0.7° | 0.1° |
| H18 | C21 | C22 | H19 | 0.0° | 0.1° |
| H20 | C23 | H21 | H22 | 120.0° | 119.9° |
