KCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C05 | sing | 1.53Å | 1.54Å | |
| C02 | O04 | sing | 1.43Å | 1.43Å | |
| C05 | C12 | sing | 1.53Å | 1.54Å | |
| C05 | C07 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C09 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | doub | 1.36Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C26 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | N13 | sing | 1.46Å | 1.45Å | |
| N13 | C14 | sing | 1.35Å | 1.39Å | |
| C29 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.37Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C14 | C16 | sing | 1.48Å | 1.49Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| F25 | C23 | sing | 1.40Å | 1.35Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | N18 | doub | 1.34Å | 1.34Å | Aromatic |
| C23 | F24 | sing | 1.40Å | 1.35Å | |
| C17 | N18 | sing | 1.31Å | 1.35Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| O04 | H20 | sing | 0.97Å | 0.95Å | |
| C07 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | H23 | sing | 1.09Å | 1.10Å | |
| N13 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 107.9° | 109.4° |
| C01 | C02 | C05 | 114.0° | 109.5° |
| C01 | C02 | O04 | 107.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C03 | C02 | C05 | 111.0° | 109.5° |
| C03 | C02 | O04 | 108.1° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C05 | C02 | O04 | 108.4° | 109.5° |
| C02 | C05 | C12 | 111.7° | 109.4° |
| C02 | C05 | C07 | 113.9° | 109.5° |
| C02 | C05 | H7 | 107.7° | 109.5° |
| C02 | O04 | H20 | 109.5° | 114.0° |
| C12 | C05 | C07 | 107.8° | 109.4° |
| C05 | C12 | C11 | 111.6° | 109.5° |
| C12 | C05 | H7 | 107.8° | 109.5° |
| C05 | C12 | H12 | 109.0° | 109.5° |
| C05 | C12 | H13 | 108.9° | 109.5° |
| C05 | C07 | C08 | 111.5° | 109.5° |
| C07 | C05 | H7 | 107.7° | 109.5° |
| C05 | C07 | H21 | 109.0° | 109.4° |
| C05 | C07 | H22 | 109.0° | 109.5° |
| C12 | C11 | C09 | 111.7° | 109.5° |
| C12 | C11 | H10 | 108.9° | 109.4° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C11 | C12 | H12 | 108.9° | 109.4° |
| C11 | C12 | H13 | 108.9° | 109.5° |
| C11 | C09 | C08 | 111.7° | 109.5° |
| C11 | C09 | N13 | 109.5° | 109.5° |
| C09 | C11 | H10 | 108.9° | 109.4° |
| C09 | C11 | H11 | 108.9° | 109.5° |
| C11 | C09 | H23 | 107.8° | 109.4° |
| C07 | C08 | C09 | 110.6° | 109.5° |
| C07 | C08 | H8 | 109.2° | 109.5° |
| C07 | C08 | H9 | 109.2° | 109.5° |
| C08 | C07 | H21 | 109.0° | 109.5° |
| C08 | C07 | H22 | 109.0° | 109.5° |
| C26 | C27 | C28 | 120.6° | 119.9° |
| C27 | C26 | C21 | 119.0° | 120.7° |
| C27 | C26 | H17 | 120.5° | 119.6° |
| C26 | C27 | H18 | 119.7° | 120.1° |
| C27 | C28 | C29 | 123.6° | 121.1° |
| C27 | C28 | C19 | 119.9° | 119.8° |
| C28 | C27 | H18 | 119.7° | 120.0° |
| C26 | C21 | O22 | 121.1° | 119.6° |
| C26 | C21 | C20 | 120.1° | 120.8° |
| C21 | C26 | H17 | 120.5° | 119.6° |
| C08 | C09 | N13 | 111.3° | 109.5° |
| C09 | C08 | H8 | 109.2° | 109.4° |
| C09 | C08 | H9 | 109.2° | 109.5° |
| C08 | C09 | H23 | 107.7° | 109.5° |
| C09 | N13 | C14 | 122.7° | 120.0° |
| N13 | C09 | H23 | 108.7° | 109.5° |
| C09 | N13 | H24 | 118.6° | 120.0° |
| N13 | C14 | C16 | 117.4° | 120.0° |
| N13 | C14 | O15 | 123.8° | 120.0° |
| C14 | N13 | H24 | 118.7° | 120.0° |
| C28 | C29 | C16 | 120.8° | 118.0° |
| C29 | C28 | C19 | 116.5° | 119.1° |
| C28 | C29 | H19 | 119.6° | 121.0° |
| C29 | C16 | C14 | 124.1° | 120.3° |
| C29 | C16 | C17 | 117.4° | 119.5° |
| C16 | C29 | H19 | 119.6° | 121.0° |
| C28 | C19 | C20 | 118.2° | 119.1° |
| C28 | C19 | N18 | 123.2° | 120.2° |
| O22 | C21 | C20 | 118.6° | 119.6° |
| C21 | O22 | C23 | 107.3° | 117.0° |
| C21 | C20 | C19 | 122.2° | 119.7° |
| C21 | C20 | H15 | 118.9° | 120.1° |
| O22 | C23 | F25 | 111.5° | 109.5° |
| O22 | C23 | F24 | 106.3° | 109.5° |
| O22 | C23 | H16 | 106.9° | 109.4° |
| C16 | C14 | O15 | 118.7° | 120.0° |
| C14 | C16 | C17 | 118.5° | 120.2° |
| C16 | C17 | N18 | 123.5° | 121.5° |
| C16 | C17 | H14 | 118.3° | 119.3° |
| F25 | C23 | F24 | 115.5° | 109.5° |
| F25 | C23 | H16 | 108.1° | 109.4° |
| C20 | C19 | N18 | 118.6° | 120.8° |
| C19 | C20 | H15 | 118.9° | 120.2° |
| C19 | N18 | C17 | 118.6° | 121.7° |
| F24 | C23 | H16 | 108.1° | 109.5° |
| N18 | C17 | H14 | 118.2° | 119.2° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C03 | H5 | 109.5° | 109.4° |
| H4 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.4° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H21 | C07 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C05 | 125.6° | 120.0° |
| C01 | C02 | C03 | O04 | 115.7° | 120.0° |
| C01 | C02 | C05 | O04 | 119.4° | 120.0° |
| C01 | C02 | C05 | C12 | 50.5° | 180.0° |
| C01 | C02 | C05 | C07 | 173.0° | 60.1° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 60.0° |
| C01 | C02 | C03 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.0° | 60.0° |
| C01 | C02 | C05 | H7 | 67.6° | 60.0° |
| C01 | C02 | O04 | H20 | 180.0° | 180.0° |
| C03 | C02 | C05 | O04 | 118.5° | 120.0° |
| C03 | C02 | C05 | C12 | 172.6° | 60.0° |
| C03 | C02 | C05 | C07 | 65.0° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 180.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.1° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.1° |
| C03 | C02 | C05 | H7 | 54.5° | 60.0° |
| C03 | C02 | O04 | H20 | 63.9° | 60.0° |
| C02 | C05 | C12 | C07 | 125.9° | 120.0° |
| C02 | C05 | C12 | H7 | 118.1° | 120.0° |
| C02 | C05 | C07 | H7 | 119.4° | 120.1° |
| C02 | C05 | C12 | C11 | 175.9° | 180.0° |
| C02 | C05 | C07 | C08 | 176.1° | 180.0° |
| C05 | C02 | C01 | H1 | 56.2° | 180.0° |
| C05 | C02 | C01 | H2 | 176.2° | 60.0° |
| C05 | C02 | C01 | H3 | 63.8° | 59.9° |
| C05 | C02 | C03 | H4 | 54.4° | 60.0° |
| C05 | C02 | C03 | H5 | 65.6° | 60.0° |
| C05 | C02 | C03 | H6 | 174.4° | 180.0° |
| C02 | C05 | C12 | H12 | 63.8° | 60.0° |
| C02 | C05 | C12 | H13 | 55.5° | 60.0° |
| C05 | C02 | O04 | H20 | 56.4° | 60.0° |
| C02 | C05 | C07 | H21 | 55.8° | 60.0° |
| C02 | C05 | C07 | H22 | 63.6° | 59.9° |
| O04 | C02 | C05 | C12 | 68.9° | 60.0° |
| O04 | C02 | C05 | C07 | 53.6° | 59.9° |
| O04 | C02 | C01 | H1 | 63.8° | 59.9° |
| O04 | C02 | C01 | H2 | 56.2° | 60.0° |
| O04 | C02 | C01 | H3 | 176.2° | 179.9° |
| O04 | C02 | C03 | H4 | 64.3° | 180.0° |
| O04 | C02 | C03 | H5 | 175.6° | 60.1° |
| O04 | C02 | C03 | H6 | 55.7° | 60.0° |
| O04 | C02 | C05 | H7 | 173.0° | 180.0° |
| C12 | C05 | C07 | H7 | 116.0° | 120.0° |
| C05 | C12 | C11 | H12 | 120.3° | 120.0° |
| C05 | C12 | C11 | H13 | 120.3° | 120.0° |
| C05 | C12 | C11 | C09 | 56.3° | 60.0° |
| C12 | C05 | C07 | C08 | 59.3° | 60.0° |
| C05 | C12 | C11 | H10 | 176.6° | 180.0° |
| C05 | C12 | C11 | H11 | 64.0° | 60.0° |
| C05 | C12 | H12 | H13 | 119.0° | 120.0° |
| C12 | C05 | C07 | H21 | 179.6° | 180.0° |
| C12 | C05 | C07 | H22 | 61.0° | 60.0° |
| C07 | C05 | C12 | C11 | 58.2° | 60.0° |
| C05 | C07 | C08 | H21 | 120.3° | 120.0° |
| C05 | C07 | C08 | H22 | 120.3° | 120.1° |
| C05 | C07 | C08 | C09 | 57.9° | 60.0° |
| C05 | C07 | C08 | H8 | 62.2° | 59.9° |
| C05 | C07 | C08 | H9 | 178.1° | 180.0° |
| C07 | C05 | C12 | H12 | 62.1° | 60.0° |
| C07 | C05 | C12 | H13 | 178.5° | 180.0° |
| C05 | C07 | H21 | H22 | 119.1° | 120.0° |
| C12 | C11 | C09 | H10 | 120.3° | 120.0° |
| C12 | C11 | C09 | H11 | 120.4° | 120.1° |
| C12 | C11 | C09 | C08 | 53.3° | 60.0° |
| C12 | C11 | C09 | N13 | 177.1° | 180.0° |
| C11 | C12 | C05 | H7 | 57.8° | 60.0° |
| C12 | C11 | H10 | H11 | 119.0° | 120.0° |
| C11 | C12 | H12 | H13 | 119.0° | 120.0° |
| C12 | C11 | C09 | H23 | 64.8° | 60.0° |
| C11 | C09 | C08 | C07 | 53.8° | 60.0° |
| C11 | C09 | C08 | N13 | 122.8° | 120.0° |
| C11 | C09 | C08 | H23 | 118.1° | 120.0° |
| C11 | C09 | N13 | H23 | 117.5° | 120.0° |
| C11 | C09 | N13 | C14 | 104.7° | 85.0° |
| C11 | C09 | C08 | H8 | 66.3° | 60.0° |
| C11 | C09 | C08 | H9 | 174.0° | 180.0° |
| C09 | C11 | H10 | H11 | 119.0° | 120.0° |
| C09 | C11 | C12 | H12 | 64.0° | 60.0° |
| C09 | C11 | C12 | H13 | 176.6° | 180.0° |
| C11 | C09 | N13 | H24 | 75.3° | 95.0° |
| C07 | C08 | C09 | H8 | 120.1° | 120.0° |
| C07 | C08 | C09 | H9 | 120.2° | 120.0° |
| C07 | C08 | C09 | N13 | 176.6° | 180.0° |
| C08 | C07 | C05 | H7 | 56.7° | 59.9° |
| C07 | C08 | H8 | H9 | 119.5° | 120.0° |
| C08 | C07 | H21 | H22 | 119.1° | 120.0° |
| C07 | C08 | C09 | H23 | 64.3° | 60.0° |
| C26 | C27 | C28 | H18 | 180.0° | 179.8° |
| C27 | C26 | C21 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 179.8° | 180.0° |
| C26 | C27 | C28 | C19 | 0.4° | 0.4° |
| C27 | C26 | C21 | O22 | 177.1° | 180.0° |
| C27 | C26 | C21 | C20 | 1.3° | 0.0° |
| C28 | C27 | C26 | C21 | 0.7° | 0.2° |
| C27 | C28 | C29 | C19 | 179.5° | 179.6° |
| C27 | C28 | C29 | C16 | 179.8° | 179.6° |
| C27 | C28 | C19 | C20 | 0.9° | 0.5° |
| C27 | C28 | C19 | N18 | 179.9° | 179.8° |
| C28 | C27 | C26 | H17 | 179.3° | 179.8° |
| C27 | C28 | C29 | H19 | 0.2° | 0.5° |
| C26 | C21 | O22 | C20 | 175.8° | 179.9° |
| C26 | C21 | O22 | C23 | 124.9° | 0.1° |
| C26 | C21 | C20 | C19 | 0.8° | 0.0° |
| C26 | C21 | C20 | H15 | 179.2° | 180.0° |
| C21 | C26 | C27 | H18 | 179.3° | 180.0° |
| C08 | C09 | N13 | H23 | 118.5° | 120.0° |
| C08 | C09 | N13 | C14 | 131.3° | 155.0° |
| C09 | C08 | H8 | H9 | 119.5° | 120.0° |
| C08 | C09 | C11 | H10 | 173.6° | 180.0° |
| C08 | C09 | C11 | H11 | 67.1° | 60.1° |
| C09 | C08 | C07 | H21 | 178.2° | 180.0° |
| C09 | C08 | C07 | H22 | 62.4° | 60.1° |
| C08 | C09 | N13 | H24 | 48.7° | 25.0° |
| C09 | N13 | C14 | H24 | 180.0° | 180.0° |
| C09 | N13 | C14 | C16 | 179.2° | 180.0° |
| C09 | N13 | C14 | O15 | 1.4° | 0.0° |
| N13 | C09 | C08 | H8 | 56.5° | 60.0° |
| N13 | C09 | C08 | H9 | 63.2° | 60.0° |
| N13 | C09 | C11 | H10 | 62.6° | 60.0° |
| N13 | C09 | C11 | H11 | 56.7° | 60.0° |
| N13 | C14 | C16 | C29 | 34.2° | 179.8° |
| N13 | C14 | C16 | O15 | 177.9° | 180.0° |
| N13 | C14 | C16 | C17 | 145.1° | 0.1° |
| C14 | N13 | C09 | H23 | 12.8° | 35.0° |
| C28 | C29 | C16 | H19 | 180.0° | 180.0° |
| C28 | C29 | C16 | C14 | 179.9° | 180.0° |
| C28 | C29 | C16 | C17 | 0.5° | 0.2° |
| C29 | C28 | C19 | C20 | 179.7° | 180.0° |
| C29 | C28 | C19 | N18 | 0.6° | 0.3° |
| C29 | C28 | C27 | H18 | 0.2° | 0.2° |
| C16 | C29 | C28 | C19 | 0.7° | 0.0° |
| C29 | C16 | C14 | C17 | 179.3° | 179.8° |
| C29 | C16 | C14 | O15 | 148.0° | 0.2° |
| C29 | C16 | C17 | N18 | 0.2° | 0.1° |
| C29 | C16 | C17 | H14 | 179.8° | 179.8° |
| C28 | C19 | C20 | C21 | 0.3° | 0.2° |
| C28 | C19 | C20 | N18 | 179.1° | 179.7° |
| C28 | C19 | N18 | C17 | 0.3° | 0.3° |
| C28 | C19 | C20 | H15 | 179.7° | 179.8° |
| C19 | C28 | C27 | H18 | 179.6° | 179.7° |
| C19 | C28 | C29 | H19 | 179.3° | 180.0° |
| C21 | O22 | C23 | F25 | 104.9° | 60.1° |
| O22 | C21 | C20 | C19 | 176.7° | 179.9° |
| C21 | O22 | C23 | F24 | 128.4° | 59.9° |
| O22 | C21 | C20 | H15 | 3.3° | 0.1° |
| C21 | O22 | C23 | H16 | 13.1° | 180.0° |
| O22 | C21 | C26 | H17 | 2.9° | 0.1° |
| C20 | C21 | O22 | C23 | 51.0° | 180.0° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C21 | C20 | C19 | N18 | 179.4° | 179.9° |
| C20 | C21 | C26 | H17 | 178.7° | 180.0° |
| O22 | C23 | F25 | F24 | 121.5° | 120.0° |
| O22 | C23 | F25 | H16 | 117.2° | 119.9° |
| O22 | C23 | F24 | H16 | 114.5° | 120.0° |
| C14 | C16 | C17 | N18 | 179.6° | 179.9° |
| C14 | C16 | C17 | H14 | 0.4° | 0.1° |
| C14 | C16 | C29 | H19 | 0.1° | 0.0° |
| C16 | C14 | N13 | H24 | 0.8° | 0.0° |
| O15 | C14 | C16 | C17 | 32.7° | 179.9° |
| O15 | C14 | N13 | H24 | 178.6° | 180.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.1° |
| C16 | C17 | N18 | H14 | 180.0° | 179.9° |
| C17 | C16 | C29 | H19 | 179.4° | 179.8° |
| F25 | C23 | F24 | H16 | 121.3° | 120.0° |
| C20 | C19 | N18 | C17 | 179.3° | 180.0° |
| C19 | N18 | C17 | H14 | 179.9° | 180.0° |
| N18 | C19 | C20 | H15 | 0.6° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C05 | C12 | H12 | 178.1° | 180.0° |
| H7 | C05 | C12 | H13 | 62.5° | 60.0° |
| H7 | C05 | C07 | H21 | 63.6° | 60.0° |
| H7 | C05 | C07 | H22 | 177.0° | 180.0° |
| H8 | C08 | C07 | H21 | 58.1° | 60.0° |
| H8 | C08 | C07 | H22 | 177.5° | 180.0° |
| H8 | C08 | C09 | H23 | 175.6° | 180.0° |
| H9 | C08 | C07 | H21 | 61.6° | 60.0° |
| H9 | C08 | C07 | H22 | 57.8° | 60.0° |
| H9 | C08 | C09 | H23 | 55.9° | 60.0° |
| H10 | C11 | C12 | H12 | 56.3° | 60.0° |
| H10 | C11 | C12 | H13 | 63.0° | 60.0° |
| H10 | C11 | C09 | H23 | 55.5° | 60.0° |
| H11 | C11 | C12 | H12 | 175.6° | 180.0° |
| H11 | C11 | C12 | H13 | 56.3° | 60.0° |
| H11 | C11 | C09 | H23 | 174.8° | 180.0° |
| H17 | C26 | C27 | H18 | 0.7° | 0.1° |
| H23 | C09 | N13 | H24 | 167.2° | 145.0° |
