Q47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C08 | doub | 1.21Å | 1.18Å | |
| C07 | N20 | sing | 1.46Å | 1.39Å | |
| C07 | C08 | sing | 1.50Å | 1.55Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| N20 | C19 | sing | 1.34Å | 1.39Å | |
| C08 | N09 | sing | 1.34Å | 1.40Å | |
| O21 | C19 | doub | 1.21Å | 1.14Å | |
| C19 | C10 | sing | 1.50Å | 1.50Å | |
| N09 | C10 | sing | 1.46Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | sing | 1.51Å | 1.48Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.33Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C02 | sing | 1.39Å | 1.30Å | Aromatic |
| C24 | BR1 | sing | 1.89Å | 1.92Å | |
| C02 | O01 | sing | 1.36Å | 1.34Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N09 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C08 | C07 | 124.3° | 118.6° |
| O22 | C08 | N09 | 119.2° | 118.6° |
| N20 | C07 | C08 | 114.5° | 111.3° |
| N20 | C07 | C06 | 112.2° | 109.1° |
| C07 | N20 | C19 | 124.7° | 122.9° |
| N20 | C07 | H5 | 105.4° | 109.1° |
| C07 | N20 | H15 | 117.7° | 118.6° |
| C08 | C07 | C06 | 115.6° | 109.1° |
| C07 | C08 | N09 | 116.5° | 122.7° |
| C08 | C07 | H5 | 103.7° | 109.2° |
| C07 | C06 | C05 | 115.4° | 109.5° |
| C07 | C06 | H3 | 108.0° | 109.5° |
| C07 | C06 | H4 | 108.0° | 109.5° |
| C06 | C07 | H5 | 103.9° | 109.1° |
| N20 | C19 | O21 | 119.6° | 118.6° |
| N20 | C19 | C10 | 117.7° | 122.7° |
| C19 | N20 | H15 | 117.6° | 118.5° |
| C08 | N09 | C10 | 124.1° | 122.8° |
| C08 | N09 | H14 | 117.9° | 118.6° |
| O21 | C19 | C10 | 122.6° | 118.7° |
| C19 | C10 | N09 | 115.7° | 111.3° |
| C19 | C10 | C11 | 114.5° | 109.1° |
| C19 | C10 | H6 | 104.5° | 109.1° |
| N09 | C10 | C11 | 111.2° | 109.1° |
| N09 | C10 | H6 | 105.7° | 109.1° |
| C10 | N09 | H14 | 118.0° | 118.5° |
| C10 | C11 | C12 | 111.3° | 109.5° |
| C11 | C10 | H6 | 103.9° | 109.1° |
| C10 | C11 | H7 | 109.0° | 109.5° |
| C10 | C11 | H8 | 109.0° | 109.4° |
| C06 | C05 | C04 | 119.8° | 119.9° |
| C06 | C05 | C23 | 123.5° | 120.0° |
| C05 | C06 | H3 | 108.0° | 109.4° |
| C05 | C06 | H4 | 108.0° | 109.5° |
| C04 | C05 | C23 | 116.6° | 120.1° |
| C05 | C04 | C03 | 120.7° | 120.1° |
| C05 | C04 | H2 | 119.6° | 120.0° |
| C05 | C23 | C24 | 120.2° | 120.0° |
| C05 | C23 | H13 | 119.9° | 120.0° |
| C11 | C12 | C18 | 121.8° | 120.0° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C12 | C11 | H7 | 109.0° | 109.5° |
| C12 | C11 | H8 | 109.0° | 109.5° |
| C18 | C12 | C13 | 117.6° | 120.1° |
| C12 | C18 | C17 | 122.4° | 120.1° |
| C12 | C18 | H12 | 118.8° | 119.9° |
| C12 | C13 | C14 | 123.0° | 120.1° |
| C12 | C13 | H9 | 118.5° | 120.0° |
| C04 | C03 | C02 | 120.9° | 119.9° |
| C04 | C03 | H1 | 119.5° | 120.0° |
| C03 | C04 | H2 | 119.6° | 119.9° |
| C18 | C17 | C15 | 118.9° | 119.9° |
| C18 | C17 | H11 | 120.5° | 120.1° |
| C17 | C18 | H12 | 118.8° | 120.0° |
| C13 | C14 | C15 | 116.3° | 119.9° |
| C14 | C13 | H9 | 118.5° | 120.0° |
| C13 | C14 | H10 | 121.8° | 120.1° |
| C17 | C15 | C14 | 121.9° | 119.9° |
| C17 | C15 | O16 | 116.4° | 120.0° |
| C15 | C17 | H11 | 120.5° | 120.0° |
| C23 | C24 | C02 | 120.8° | 120.0° |
| C23 | C24 | BR1 | 123.1° | 120.0° |
| C24 | C23 | H13 | 119.9° | 120.0° |
| C14 | C15 | O16 | 121.8° | 120.0° |
| C15 | C14 | H10 | 121.9° | 120.0° |
| C15 | O16 | H17 | 109.5° | 114.0° |
| C03 | C02 | C24 | 120.7° | 119.9° |
| C03 | C02 | O01 | 121.3° | 120.0° |
| C02 | C03 | H1 | 119.5° | 120.0° |
| C02 | C24 | BR1 | 116.0° | 120.0° |
| C24 | C02 | O01 | 118.0° | 120.1° |
| C02 | O01 | H16 | 109.5° | 114.0° |
| H3 | C06 | H4 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C08 | C07 | N20 | 160.7° | 160.4° |
| O22 | C08 | C07 | N09 | 179.3° | 180.0° |
| O22 | C08 | C07 | C06 | 66.5° | 79.3° |
| O22 | C08 | N09 | C10 | 178.1° | 179.9° |
| O22 | C08 | C07 | H5 | 46.5° | 39.8° |
| O22 | C08 | N09 | H14 | 1.9° | 0.1° |
| N20 | C07 | C08 | C06 | 132.7° | 120.4° |
| N20 | C07 | C08 | H5 | 114.3° | 120.5° |
| N20 | C07 | C06 | H5 | 113.3° | 119.1° |
| C07 | N20 | C19 | H15 | 180.0° | 180.0° |
| N20 | C07 | C08 | N09 | 18.5° | 19.6° |
| C07 | N20 | C19 | O21 | 178.8° | 179.9° |
| C07 | N20 | C19 | C10 | 0.3° | 0.1° |
| N20 | C07 | C06 | C05 | 77.7° | 65.1° |
| N20 | C07 | C06 | H3 | 161.4° | 175.0° |
| N20 | C07 | C06 | H4 | 43.1° | 55.0° |
| C08 | C07 | C06 | H5 | 112.9° | 119.2° |
| C08 | C07 | N20 | C19 | 19.5° | 19.4° |
| C07 | C08 | N09 | C10 | 2.6° | 0.1° |
| C08 | C07 | C06 | C05 | 56.1° | 173.2° |
| C08 | C07 | C06 | H3 | 64.8° | 53.3° |
| C08 | C07 | C06 | H4 | 176.9° | 66.7° |
| C07 | C08 | N09 | H14 | 177.5° | 179.8° |
| C08 | C07 | N20 | H15 | 160.5° | 160.6° |
| C06 | C07 | N20 | C19 | 114.8° | 101.0° |
| C06 | C07 | C08 | N09 | 114.2° | 100.8° |
| C07 | C06 | C05 | H3 | 120.9° | 120.0° |
| C07 | C06 | C05 | H4 | 120.9° | 120.1° |
| C07 | C06 | C05 | C04 | 86.6° | 90.0° |
| C07 | C06 | C05 | C23 | 95.5° | 89.9° |
| C07 | C06 | H3 | H4 | 117.3° | 120.1° |
| C06 | C07 | N20 | H15 | 65.2° | 79.0° |
| N20 | C19 | O21 | C10 | 178.3° | 179.9° |
| N20 | C19 | C10 | N09 | 21.8° | 19.6° |
| N20 | C19 | C10 | C11 | 109.5° | 100.8° |
| C19 | N20 | C07 | H5 | 132.8° | 140.0° |
| N20 | C19 | C10 | H6 | 137.6° | 140.1° |
| C08 | N09 | C10 | C19 | 22.6° | 19.4° |
| C08 | N09 | C10 | H14 | 180.0° | 180.0° |
| C08 | N09 | C10 | C11 | 110.2° | 101.0° |
| N09 | C08 | C07 | H5 | 132.8° | 140.1° |
| C08 | N09 | C10 | H6 | 137.7° | 139.9° |
| O21 | C19 | C10 | N09 | 159.8° | 160.3° |
| O21 | C19 | C10 | C11 | 68.9° | 79.3° |
| O21 | C19 | C10 | H6 | 44.1° | 39.8° |
| O21 | C19 | N20 | H15 | 1.2° | 0.1° |
| C19 | C10 | N09 | C11 | 132.8° | 120.4° |
| C19 | C10 | N09 | H6 | 115.1° | 120.5° |
| C19 | C10 | C11 | H6 | 113.4° | 119.1° |
| C19 | C10 | C11 | C12 | 160.7° | 174.1° |
| C19 | C10 | C11 | H7 | 79.0° | 65.9° |
| C19 | C10 | C11 | H8 | 40.5° | 54.1° |
| C19 | C10 | N09 | H14 | 157.4° | 160.5° |
| C10 | C19 | N20 | H15 | 179.7° | 179.9° |
| N09 | C10 | C11 | H6 | 113.2° | 119.1° |
| N09 | C10 | C11 | C12 | 65.8° | 64.1° |
| N09 | C10 | C11 | H7 | 54.5° | 55.9° |
| N09 | C10 | C11 | H8 | 173.9° | 175.9° |
| C10 | C11 | C12 | H7 | 120.3° | 120.0° |
| C10 | C11 | C12 | H8 | 120.3° | 120.0° |
| C10 | C11 | C12 | C18 | 80.5° | 90.0° |
| C10 | C11 | C12 | C13 | 98.8° | 89.7° |
| C10 | C11 | H7 | H8 | 119.2° | 120.0° |
| C11 | C10 | N09 | H14 | 69.8° | 79.1° |
| C06 | C05 | C04 | C23 | 178.0° | 179.9° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C06 | C05 | C23 | C24 | 178.0° | 179.7° |
| C06 | C05 | C04 | H2 | 0.4° | 0.1° |
| C05 | C06 | H3 | H4 | 117.3° | 120.0° |
| C05 | C06 | C07 | H5 | 168.9° | 54.0° |
| C06 | C05 | C23 | H13 | 2.0° | 0.0° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | C23 | C24 | 0.0° | 0.2° |
| C05 | C04 | C03 | C02 | 1.0° | 0.0° |
| C05 | C04 | C03 | H1 | 179.1° | 179.9° |
| C04 | C05 | C06 | H3 | 34.3° | 150.0° |
| C04 | C05 | C06 | H4 | 152.5° | 30.1° |
| C04 | C05 | C23 | H13 | 180.0° | 180.0° |
| C23 | C05 | C04 | C03 | 1.6° | 0.0° |
| C05 | C23 | C24 | H13 | 180.0° | 179.8° |
| C05 | C23 | C24 | C02 | 2.3° | 0.5° |
| C05 | C23 | C24 | BR1 | 179.0° | 180.0° |
| C23 | C05 | C04 | H2 | 178.4° | 180.0° |
| C23 | C05 | C06 | H3 | 143.6° | 30.0° |
| C23 | C05 | C06 | H4 | 25.4° | 150.0° |
| C11 | C12 | C18 | C13 | 179.3° | 179.7° |
| C11 | C12 | C18 | C17 | 177.7° | 179.8° |
| C11 | C12 | C13 | C14 | 178.8° | 180.0° |
| C12 | C11 | C10 | H6 | 47.4° | 55.0° |
| C12 | C11 | H7 | H8 | 119.2° | 120.0° |
| C11 | C12 | C13 | H9 | 1.2° | 0.1° |
| C11 | C12 | C18 | H12 | 2.3° | 0.1° |
| C12 | C18 | C17 | H12 | 180.0° | 179.8° |
| C18 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C18 | C17 | C15 | 1.5° | 0.5° |
| C18 | C12 | C11 | H7 | 39.8° | 30.0° |
| C18 | C12 | C11 | H8 | 159.3° | 150.0° |
| C18 | C12 | C13 | H9 | 179.6° | 179.8° |
| C12 | C18 | C17 | H11 | 178.5° | 179.7° |
| C13 | C12 | C18 | C17 | 1.6° | 0.5° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C11 | H7 | 140.9° | 150.3° |
| C13 | C12 | C11 | H8 | 21.5° | 30.3° |
| C12 | C13 | C14 | H10 | 179.4° | 179.9° |
| C13 | C12 | C18 | H12 | 178.5° | 179.6° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C04 | C03 | C02 | C24 | 1.4° | 0.3° |
| C04 | C03 | C02 | O01 | 178.9° | 180.0° |
| C18 | C17 | C15 | H11 | 180.0° | 179.8° |
| C18 | C17 | C15 | C14 | 0.4° | 0.2° |
| C18 | C17 | C15 | O16 | 179.8° | 179.8° |
| C13 | C14 | C15 | C17 | 0.6° | 0.0° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | O16 | 178.8° | 180.0° |
| C17 | C15 | C14 | O16 | 179.4° | 180.0° |
| C17 | C15 | C14 | H10 | 179.3° | 180.0° |
| C15 | C17 | C18 | H12 | 178.5° | 179.7° |
| C17 | C15 | O16 | H17 | 180.0° | 90.0° |
| C23 | C24 | C02 | C03 | 3.0° | 0.5° |
| C23 | C24 | C02 | BR1 | 176.9° | 179.5° |
| C23 | C24 | C02 | O01 | 179.4° | 179.8° |
| C15 | C14 | C13 | H9 | 179.4° | 179.9° |
| C14 | C15 | C17 | H11 | 179.6° | 180.0° |
| C14 | C15 | O16 | H17 | 0.6° | 90.0° |
| O16 | C15 | C14 | H10 | 1.3° | 0.1° |
| O16 | C15 | C17 | H11 | 0.2° | 0.0° |
| C03 | C02 | C24 | O01 | 177.6° | 179.7° |
| C03 | C02 | C24 | BR1 | 179.9° | 179.9° |
| C02 | C03 | C04 | H2 | 179.1° | 180.0° |
| C03 | C02 | O01 | H16 | 180.0° | 90.1° |
| C24 | C02 | C03 | H1 | 178.6° | 179.8° |
| C02 | C24 | C23 | H13 | 177.7° | 179.8° |
| C24 | C02 | O01 | H16 | 2.5° | 90.3° |
| BR1 | C24 | C02 | O01 | 2.5° | 0.3° |
| BR1 | C24 | C23 | H13 | 1.0° | 0.2° |
| O01 | C02 | C03 | H1 | 1.1° | 0.1° |
| H1 | C03 | C04 | H2 | 0.9° | 0.1° |
| H3 | C06 | C07 | H5 | 48.1° | 65.9° |
| H4 | C06 | C07 | H5 | 70.2° | 174.1° |
| H5 | C07 | N20 | H15 | 47.2° | 40.0° |
| H6 | C10 | C11 | H7 | 167.7° | 175.0° |
| H6 | C10 | C11 | H8 | 72.9° | 65.0° |
| H6 | C10 | N09 | H14 | 42.3° | 40.0° |
| H9 | C13 | C14 | H10 | 0.6° | 0.0° |
| H11 | C17 | C18 | H12 | 1.5° | 0.1° |
