JWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C19 | sing | 1.51Å | 1.48Å | |
| O20 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| O20 | N21 | sing | 1.21Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| N21 | C22 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| C18 | C05 | sing | 1.48Å | 1.45Å | |
| C15 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.48Å | |
| C04 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.42Å | 1.41Å | Aromatic |
| C05 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C08 | sing | 1.51Å | 1.47Å | |
| N14 | C03 | sing | 1.34Å | 1.35Å | Aromatic |
| C03 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.44Å | |
| C08 | C07 | doub | 1.37Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.34Å | 1.36Å | Aromatic |
| C07 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| O09 | N10 | sing | 1.21Å | 1.39Å | Aromatic |
| C11 | N10 | doub | 1.30Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.48Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C19 | O20 | 116.4° | 126.9° |
| C24 | C19 | C18 | 134.5° | 126.9° |
| C19 | C24 | H15 | 109.5° | 109.5° |
| C19 | C24 | H16 | 109.5° | 109.5° |
| C19 | C24 | H17 | 109.5° | 109.5° |
| C19 | O20 | N21 | 109.7° | 111.9° |
| O20 | C19 | C18 | 109.0° | 106.2° |
| O20 | N21 | C22 | 105.7° | 112.0° |
| C19 | C18 | C22 | 104.3° | 103.7° |
| C19 | C18 | C05 | 125.5° | 128.2° |
| N21 | C22 | C18 | 111.3° | 106.3° |
| N21 | C22 | C23 | 120.5° | 126.8° |
| C17 | C16 | C15 | 117.4° | 120.0° |
| C16 | C17 | C04 | 120.9° | 118.2° |
| C17 | C16 | H10 | 121.3° | 120.0° |
| C16 | C17 | H11 | 119.5° | 120.9° |
| C16 | C15 | N14 | 124.0° | 121.7° |
| C16 | C15 | H9 | 118.0° | 119.2° |
| C15 | C16 | H10 | 121.3° | 120.0° |
| C17 | C04 | C05 | 123.4° | 121.1° |
| C17 | C04 | C03 | 116.6° | 119.0° |
| C04 | C17 | H11 | 119.5° | 120.9° |
| C22 | C18 | C05 | 130.2° | 128.1° |
| C18 | C22 | C23 | 128.2° | 126.9° |
| C18 | C05 | C04 | 121.7° | 120.2° |
| C18 | C05 | C01 | 118.2° | 120.2° |
| C15 | N14 | C03 | 118.4° | 121.3° |
| N14 | C15 | H9 | 118.0° | 119.1° |
| C22 | C23 | H12 | 109.5° | 109.5° |
| C22 | C23 | H13 | 109.5° | 109.5° |
| C22 | C23 | H14 | 109.5° | 109.5° |
| C05 | C04 | C03 | 119.9° | 119.8° |
| C04 | C05 | C01 | 120.1° | 119.6° |
| C04 | C03 | N14 | 122.6° | 119.8° |
| C04 | C03 | C02 | 119.0° | 119.4° |
| C05 | C01 | C06 | 119.6° | 120.4° |
| C05 | C01 | H1 | 120.2° | 119.8° |
| C13 | C08 | C07 | 134.2° | 126.9° |
| C13 | C08 | O09 | 116.5° | 126.9° |
| C08 | C13 | H6 | 109.5° | 109.5° |
| C08 | C13 | H7 | 109.5° | 109.5° |
| C08 | C13 | H8 | 109.5° | 109.4° |
| N14 | C03 | C02 | 118.4° | 120.8° |
| C03 | C02 | C06 | 120.8° | 120.0° |
| C03 | C02 | H2 | 119.6° | 120.0° |
| C01 | C06 | C02 | 120.5° | 120.8° |
| C01 | C06 | C07 | 119.7° | 119.6° |
| C06 | C01 | H1 | 120.2° | 119.8° |
| C02 | C06 | C07 | 119.8° | 119.7° |
| C06 | C02 | H2 | 119.6° | 120.0° |
| C06 | C07 | C08 | 123.9° | 128.2° |
| C06 | C07 | C11 | 131.5° | 128.2° |
| C07 | C08 | O09 | 109.3° | 106.2° |
| C08 | C07 | C11 | 104.5° | 103.7° |
| C08 | O09 | N10 | 109.2° | 111.8° |
| C07 | C11 | N10 | 110.9° | 106.3° |
| C07 | C11 | C12 | 128.5° | 126.8° |
| O09 | N10 | C11 | 106.1° | 112.0° |
| N10 | C11 | C12 | 120.5° | 126.9° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.4° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.4° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.4° | 109.4° |
| H12 | C23 | H14 | 109.4° | 109.4° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.4° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C19 | O20 | C18 | 179.9° | 179.9° |
| C24 | C19 | O20 | N21 | 180.0° | 179.9° |
| C24 | C19 | C18 | C22 | 179.8° | 180.0° |
| C24 | C19 | C18 | C05 | 0.2° | 0.3° |
| C19 | C24 | H15 | H16 | 120.0° | 120.0° |
| C19 | C24 | H15 | H17 | 120.0° | 120.0° |
| C19 | C24 | H16 | H17 | 120.0° | 120.0° |
| C19 | O20 | N21 | C22 | 0.3° | 0.0° |
| O20 | C19 | C18 | C22 | 0.1° | 0.0° |
| O20 | C19 | C18 | C05 | 180.0° | 179.8° |
| O20 | C19 | C24 | H15 | 0.0° | 90.0° |
| O20 | C19 | C24 | H16 | 120.0° | 30.0° |
| O20 | C19 | C24 | H17 | 120.0° | 150.0° |
| N21 | O20 | C19 | C18 | 0.1° | 0.0° |
| O20 | N21 | C22 | C18 | 0.3° | 0.0° |
| O20 | N21 | C22 | C23 | 179.7° | 179.7° |
| C19 | C18 | C22 | N21 | 0.2° | 0.0° |
| C19 | C18 | C22 | C05 | 180.0° | 179.7° |
| C19 | C18 | C22 | C23 | 179.6° | 179.7° |
| C19 | C18 | C05 | C04 | 109.0° | 90.3° |
| C19 | C18 | C05 | C01 | 71.9° | 89.6° |
| C18 | C19 | C24 | H15 | 179.8° | 90.0° |
| C18 | C19 | C24 | H16 | 60.2° | 150.0° |
| C18 | C19 | C24 | H17 | 59.8° | 29.9° |
| N21 | C22 | C18 | C23 | 179.3° | 179.8° |
| N21 | C22 | C18 | C05 | 179.8° | 179.8° |
| N21 | C22 | C23 | H12 | 0.0° | 90.3° |
| N21 | C22 | C23 | H13 | 120.0° | 29.7° |
| N21 | C22 | C23 | H14 | 120.0° | 149.8° |
| C17 | C16 | C15 | H10 | 180.0° | 178.9° |
| C16 | C17 | C04 | H11 | 180.0° | 178.9° |
| C17 | C16 | C15 | N14 | 0.1° | 0.9° |
| C16 | C17 | C04 | C05 | 179.6° | 178.9° |
| C16 | C17 | C04 | C03 | 0.1° | 0.5° |
| C17 | C16 | C15 | H9 | 179.9° | 179.1° |
| C15 | C16 | C17 | C04 | 0.0° | 1.1° |
| C16 | C15 | N14 | H9 | 180.0° | 180.0° |
| C16 | C15 | N14 | C03 | 0.4° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C17 | C04 | C05 | C18 | 1.0° | 0.1° |
| C17 | C04 | C05 | C03 | 179.5° | 179.5° |
| C17 | C04 | C05 | C01 | 179.9° | 180.0° |
| C17 | C04 | C03 | N14 | 0.4° | 0.3° |
| C17 | C04 | C03 | C02 | 179.7° | 179.7° |
| C04 | C17 | C16 | H10 | 180.0° | 180.0° |
| C22 | C18 | C05 | C04 | 71.0° | 90.0° |
| C22 | C18 | C05 | C01 | 108.2° | 90.1° |
| C18 | C22 | C23 | H12 | 179.3° | 90.0° |
| C18 | C22 | C23 | H13 | 60.7° | 150.0° |
| C18 | C22 | C23 | H14 | 59.3° | 30.0° |
| C05 | C18 | C22 | C23 | 0.4° | 0.0° |
| C18 | C05 | C04 | C01 | 179.2° | 179.9° |
| C18 | C05 | C04 | C03 | 179.5° | 179.4° |
| C18 | C05 | C01 | C06 | 179.5° | 180.0° |
| C18 | C05 | C01 | H1 | 0.5° | 0.4° |
| C15 | N14 | C03 | C04 | 0.5° | 0.6° |
| C15 | N14 | C03 | C02 | 179.6° | 179.9° |
| N14 | C15 | C16 | H10 | 179.9° | 179.8° |
| C22 | C23 | H12 | H13 | 120.0° | 120.0° |
| C22 | C23 | H12 | H14 | 120.0° | 120.0° |
| C22 | C23 | H13 | H14 | 120.0° | 120.1° |
| C05 | C04 | C03 | N14 | 179.9° | 179.8° |
| C05 | C04 | C03 | C02 | 0.1° | 0.8° |
| C04 | C05 | C01 | C06 | 0.3° | 0.0° |
| C04 | C05 | C01 | H1 | 179.7° | 179.7° |
| C05 | C04 | C17 | H11 | 0.4° | 0.0° |
| C03 | C04 | C05 | C01 | 0.4° | 0.5° |
| C04 | C03 | N14 | C02 | 179.9° | 179.4° |
| C04 | C03 | C02 | C06 | 0.1° | 0.6° |
| C04 | C03 | C02 | H2 | 179.9° | 179.5° |
| C03 | C04 | C17 | H11 | 179.9° | 179.4° |
| C05 | C01 | C06 | H1 | 180.0° | 179.7° |
| C05 | C01 | C06 | C02 | 0.0° | 0.3° |
| C05 | C01 | C06 | C07 | 179.5° | 179.7° |
| C13 | C08 | C07 | C06 | 0.9° | 0.1° |
| C13 | C08 | C07 | O09 | 179.8° | 179.9° |
| C13 | C08 | C07 | C11 | 179.8° | 179.8° |
| C13 | C08 | O09 | N10 | 179.7° | 179.9° |
| C08 | C13 | H6 | H7 | 120.0° | 120.0° |
| C08 | C13 | H6 | H8 | 120.0° | 120.0° |
| C08 | C13 | H7 | H8 | 120.0° | 119.9° |
| N14 | C03 | C02 | C06 | 179.8° | 180.0° |
| N14 | C03 | C02 | H2 | 0.2° | 0.1° |
| C03 | N14 | C15 | H9 | 179.6° | 180.0° |
| C03 | C02 | C06 | C01 | 0.2° | 0.0° |
| C03 | C02 | C06 | H2 | 180.0° | 179.9° |
| C03 | C02 | C06 | C07 | 179.7° | 180.0° |
| C01 | C06 | C02 | C07 | 179.6° | 180.0° |
| C01 | C06 | C07 | C08 | 57.7° | 64.8° |
| C01 | C06 | C07 | C11 | 123.2° | 115.1° |
| C01 | C06 | C02 | H2 | 179.8° | 180.0° |
| C02 | C06 | C07 | C08 | 121.9° | 115.2° |
| C02 | C06 | C07 | C11 | 57.2° | 64.9° |
| C02 | C06 | C01 | H1 | 180.0° | 180.0° |
| C06 | C07 | C08 | C11 | 179.3° | 179.9° |
| C06 | C07 | C08 | O09 | 179.3° | 180.0° |
| C06 | C07 | C11 | N10 | 179.3° | 179.9° |
| C06 | C07 | C11 | C12 | 0.3° | 0.1° |
| C07 | C06 | C01 | H1 | 0.5° | 0.0° |
| C07 | C06 | C02 | H2 | 0.3° | 0.0° |
| C07 | C08 | O09 | N10 | 0.1° | 0.1° |
| C08 | C07 | C11 | N10 | 0.1° | 0.2° |
| C08 | C07 | C11 | C12 | 179.6° | 179.8° |
| C07 | C08 | C13 | H6 | 179.8° | 89.9° |
| C07 | C08 | C13 | H7 | 60.2° | 150.1° |
| C07 | C08 | C13 | H8 | 59.8° | 30.1° |
| O09 | C08 | C07 | C11 | 0.0° | 0.1° |
| C08 | O09 | N10 | C11 | 0.2° | 0.2° |
| O09 | C08 | C13 | H6 | 0.0° | 90.0° |
| O09 | C08 | C13 | H7 | 120.0° | 30.1° |
| O09 | C08 | C13 | H8 | 120.0° | 150.0° |
| C07 | C11 | N10 | O09 | 0.1° | 0.3° |
| C07 | C11 | N10 | C12 | 179.7° | 180.0° |
| C07 | C11 | C12 | H3 | 179.6° | 90.1° |
| C07 | C11 | C12 | H4 | 60.4° | 149.9° |
| C07 | C11 | C12 | H5 | 59.6° | 30.0° |
| O09 | N10 | C11 | C12 | 179.5° | 179.8° |
| N10 | C11 | C12 | H3 | 0.0° | 89.9° |
| N10 | C11 | C12 | H4 | 120.0° | 30.1° |
| N10 | C11 | C12 | H5 | 120.0° | 150.1° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C11 | C12 | H3 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C16 | H10 | 0.1° | 0.3° |
| H10 | C16 | C17 | H11 | 0.0° | 1.1° |
| H12 | C23 | H13 | H14 | 119.9° | 119.9° |
| H15 | C24 | H16 | H17 | 119.9° | 120.0° |
