Q0M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.54Å | 1.55Å | |
| C16 | C17 | sing | 1.54Å | 1.56Å | |
| C15 | C18 | sing | 1.54Å | 1.56Å | |
| C17 | C18 | sing | 1.54Å | 1.56Å | |
| C17 | C19 | sing | 1.47Å | 1.48Å | |
| C17 | C12 | sing | 1.51Å | 1.55Å | |
| C19 | N03 | trip | 1.14Å | 1.14Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | N01 | sing | 1.40Å | 1.41Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N01 | S01 | sing | 1.66Å | 1.67Å | |
| O03 | S01 | doub | 1.42Å | 1.42Å | |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C13 | sing | 1.48Å | 1.47Å | |
| O02 | S01 | doub | 1.42Å | 1.43Å | |
| C09 | O04 | sing | 1.36Å | 1.39Å | |
| S01 | C04 | sing | 1.76Å | 1.79Å | |
| C13 | N02 | sing | 1.35Å | 1.37Å | |
| C13 | O05 | doub | 1.22Å | 1.24Å | |
| N02 | C14 | sing | 1.47Å | 1.47Å | |
| O01 | C05 | sing | 1.36Å | 1.37Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | CL1 | sing | 1.74Å | 1.70Å | |
| C06 | C01 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 1.87Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å | |
| O04 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 88.3° | 87.1° |
| C16 | C15 | C18 | 89.1° | 87.1° |
| C16 | C15 | H1 | 114.3° | 113.6° |
| C16 | C15 | H2 | 114.3° | 113.7° |
| C15 | C16 | H10 | 114.5° | 113.6° |
| C15 | C16 | H11 | 114.5° | 113.6° |
| C16 | C17 | C18 | 88.6° | 87.1° |
| C16 | C17 | C19 | 110.4° | 113.6° |
| C16 | C17 | C12 | 115.4° | 113.7° |
| C17 | C16 | H10 | 114.5° | 113.6° |
| C17 | C16 | H11 | 114.5° | 113.6° |
| C15 | C18 | C17 | 88.0° | 87.1° |
| C18 | C15 | H1 | 114.3° | 113.7° |
| C18 | C15 | H2 | 114.3° | 113.6° |
| C15 | C18 | H12 | 114.5° | 113.6° |
| C15 | C18 | H13 | 114.5° | 113.6° |
| C18 | C17 | C19 | 112.6° | 113.6° |
| C18 | C17 | C12 | 115.2° | 113.6° |
| C17 | C18 | H12 | 114.5° | 113.6° |
| C17 | C18 | H13 | 114.5° | 113.6° |
| C19 | C17 | C12 | 112.6° | 112.8° |
| C17 | C19 | N03 | 178.1° | 180.0° |
| C17 | C12 | C11 | 120.2° | 119.8° |
| C17 | C12 | C07 | 121.5° | 119.8° |
| C11 | C12 | C07 | 118.3° | 120.4° |
| C12 | C11 | C10 | 121.6° | 120.3° |
| C12 | C11 | H6 | 119.2° | 119.9° |
| C12 | C07 | C08 | 120.9° | 120.1° |
| C12 | C07 | H5 | 119.5° | 120.0° |
| C11 | C10 | N01 | 121.5° | 120.0° |
| C11 | C10 | C09 | 119.7° | 120.0° |
| C10 | C11 | H6 | 119.2° | 119.8° |
| C07 | C08 | C09 | 118.8° | 119.6° |
| C07 | C08 | C13 | 121.4° | 120.2° |
| C08 | C07 | H5 | 119.6° | 119.9° |
| N01 | C10 | C09 | 118.8° | 120.0° |
| C10 | N01 | S01 | 120.0° | 119.9° |
| C10 | N01 | H14 | 106.8° | 120.0° |
| C10 | C09 | C08 | 120.6° | 119.7° |
| C10 | C09 | O04 | 116.5° | 120.2° |
| N01 | S01 | O03 | 106.4° | 106.4° |
| N01 | S01 | O02 | 111.0° | 106.4° |
| N01 | S01 | C04 | 106.4° | 107.2° |
| S01 | N01 | H14 | 106.8° | 120.0° |
| O03 | S01 | O02 | 116.3° | 123.2° |
| O03 | S01 | C04 | 108.1° | 106.4° |
| C09 | C08 | C13 | 119.8° | 120.2° |
| C08 | C09 | O04 | 122.9° | 120.1° |
| C08 | C13 | N02 | 120.6° | 120.0° |
| C08 | C13 | O05 | 122.1° | 120.0° |
| O02 | S01 | C04 | 108.2° | 106.4° |
| C09 | O04 | H17 | 109.5° | 114.0° |
| S01 | C04 | C05 | 119.9° | 120.0° |
| S01 | C04 | C03 | 120.0° | 120.0° |
| N02 | C13 | O05 | 117.3° | 120.1° |
| C13 | N02 | C14 | 120.8° | 120.0° |
| C13 | N02 | H15 | 119.6° | 120.0° |
| N02 | C14 | H7 | 109.5° | 109.5° |
| N02 | C14 | H8 | 109.5° | 109.5° |
| N02 | C14 | H9 | 109.4° | 109.5° |
| C14 | N02 | H15 | 119.6° | 120.0° |
| O01 | C05 | C04 | 119.3° | 120.0° |
| O01 | C05 | C06 | 122.0° | 120.1° |
| C05 | O01 | H16 | 109.5° | 114.0° |
| C05 | C04 | C03 | 120.1° | 119.9° |
| C04 | C05 | C06 | 118.7° | 119.9° |
| C04 | C03 | C02 | 119.1° | 120.1° |
| C04 | C03 | H4 | 120.4° | 119.9° |
| C05 | C06 | CL1 | 120.2° | 120.0° |
| C05 | C06 | C01 | 122.7° | 119.9° |
| C03 | C02 | C01 | 121.4° | 120.1° |
| C03 | C02 | BR1 | 119.3° | 119.9° |
| C02 | C03 | H4 | 120.5° | 120.0° |
| CL1 | C06 | C01 | 117.0° | 120.1° |
| C06 | C01 | C02 | 117.9° | 120.0° |
| C06 | C01 | H3 | 121.1° | 120.0° |
| C01 | C02 | BR1 | 119.3° | 119.9° |
| C02 | C01 | H3 | 121.0° | 120.0° |
| H1 | C15 | H2 | 109.5° | 112.8° |
| H7 | C14 | H8 | 109.4° | 109.4° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 112.9° |
| H12 | C18 | H13 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H10 | 116.2° | 114.5° |
| C15 | C16 | C17 | H11 | 116.2° | 114.6° |
| C16 | C15 | C18 | H1 | 116.4° | 114.5° |
| C16 | C15 | C18 | H2 | 116.4° | 114.6° |
| C15 | C16 | C17 | C18 | 18.3° | 25.4° |
| C15 | C16 | C17 | C19 | 95.3° | 89.1° |
| C15 | C16 | C17 | C12 | 135.6° | 140.0° |
| C16 | C15 | H1 | H2 | 129.7° | 131.3° |
| C15 | C16 | H10 | H11 | 130.1° | 131.2° |
| C16 | C15 | C18 | H12 | 97.8° | 89.1° |
| C16 | C15 | C18 | H13 | 134.5° | 140.0° |
| C16 | C17 | C18 | C19 | 111.5° | 114.6° |
| C16 | C17 | C18 | C12 | 117.5° | 114.6° |
| C16 | C17 | C19 | C12 | 130.5° | 131.3° |
| C16 | C17 | C19 | N03 | 47.7° | 174.4° |
| C16 | C17 | C12 | C11 | 68.8° | 151.8° |
| C16 | C17 | C12 | C07 | 109.1° | 28.1° |
| C17 | C16 | C15 | H1 | 134.7° | 140.0° |
| C17 | C16 | C15 | H2 | 98.0° | 89.1° |
| C17 | C16 | H10 | H11 | 130.1° | 131.3° |
| C16 | C17 | C18 | H12 | 97.9° | 89.1° |
| C16 | C17 | C18 | H13 | 134.4° | 140.0° |
| C15 | C18 | C17 | H12 | 116.1° | 114.5° |
| C15 | C18 | C17 | H13 | 116.2° | 114.6° |
| C15 | C18 | C17 | C19 | 93.3° | 89.1° |
| C15 | C18 | C17 | C12 | 135.7° | 140.1° |
| C18 | C15 | H1 | H2 | 129.7° | 131.2° |
| C18 | C15 | C16 | H10 | 134.5° | 140.0° |
| C18 | C15 | C16 | H11 | 97.9° | 89.1° |
| C15 | C18 | H12 | H13 | 130.2° | 131.3° |
| C18 | C17 | C19 | C12 | 132.2° | 131.2° |
| C18 | C17 | C19 | N03 | 49.6° | 76.9° |
| C18 | C17 | C12 | C11 | 32.3° | 54.3° |
| C18 | C17 | C12 | C07 | 149.8° | 125.7° |
| C17 | C18 | C15 | H1 | 134.7° | 139.9° |
| C17 | C18 | C15 | H2 | 98.0° | 89.2° |
| C18 | C17 | C16 | H10 | 134.5° | 140.0° |
| C18 | C17 | C16 | H11 | 97.9° | 89.2° |
| C17 | C18 | H12 | H13 | 130.2° | 131.3° |
| C19 | C17 | C12 | C11 | 163.3° | 76.9° |
| C19 | C17 | C12 | C07 | 18.9° | 103.2° |
| C19 | C17 | C16 | H10 | 20.9° | 25.4° |
| C19 | C17 | C16 | H11 | 148.5° | 156.3° |
| C19 | C17 | C18 | H12 | 150.5° | 156.4° |
| C19 | C17 | C18 | H13 | 22.8° | 25.4° |
| C12 | C17 | C19 | N03 | 178.2° | 54.3° |
| C17 | C12 | C11 | C07 | 177.9° | 179.9° |
| C17 | C12 | C11 | C10 | 178.7° | 180.0° |
| C17 | C12 | C07 | C08 | 179.4° | 179.8° |
| C17 | C12 | C07 | H5 | 0.6° | 0.0° |
| C17 | C12 | C11 | H6 | 1.3° | 0.1° |
| C12 | C17 | C16 | H10 | 108.2° | 105.5° |
| C12 | C17 | C16 | H11 | 19.4° | 25.4° |
| C12 | C17 | C18 | H12 | 19.6° | 25.6° |
| C12 | C17 | C18 | H13 | 108.1° | 105.4° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C12 | C07 | C08 | 1.6° | 0.3° |
| C12 | C11 | C10 | N01 | 178.6° | 179.9° |
| C12 | C11 | C10 | C09 | 0.4° | 0.2° |
| C11 | C12 | C07 | H5 | 178.4° | 179.9° |
| C07 | C12 | C11 | C10 | 0.8° | 0.1° |
| C12 | C07 | C08 | H5 | 180.0° | 179.8° |
| C12 | C07 | C08 | C09 | 1.9° | 0.2° |
| C12 | C07 | C08 | C13 | 179.7° | 179.8° |
| C07 | C12 | C11 | H6 | 179.2° | 180.0° |
| C11 | C10 | N01 | C09 | 178.2° | 179.8° |
| C11 | C10 | N01 | S01 | 64.1° | 35.4° |
| C11 | C10 | C09 | C08 | 0.7° | 0.2° |
| C11 | C10 | C09 | O04 | 180.0° | 179.8° |
| C11 | C10 | N01 | H14 | 174.4° | 144.6° |
| C07 | C08 | C09 | C10 | 1.5° | 0.0° |
| C07 | C08 | C09 | C13 | 178.5° | 180.0° |
| C07 | C08 | C09 | O04 | 179.3° | 180.0° |
| C07 | C08 | C13 | N02 | 16.6° | 0.0° |
| C07 | C08 | C13 | O05 | 162.3° | 180.0° |
| C10 | N01 | S01 | H14 | 121.5° | 180.0° |
| C10 | N01 | S01 | O03 | 171.8° | 45.7° |
| N01 | C10 | C09 | C08 | 179.0° | 180.0° |
| C10 | N01 | S01 | O02 | 44.4° | 178.6° |
| N01 | C10 | C09 | O04 | 1.8° | 0.0° |
| C10 | N01 | S01 | C04 | 73.1° | 67.9° |
| N01 | C10 | C11 | H6 | 1.4° | 0.0° |
| C09 | C10 | N01 | S01 | 117.6° | 144.4° |
| C10 | C09 | C08 | O04 | 179.2° | 180.0° |
| C10 | C09 | C08 | C13 | 179.9° | 180.0° |
| C09 | C10 | C11 | H6 | 179.6° | 179.8° |
| C09 | C10 | N01 | H14 | 3.9° | 35.6° |
| C10 | C09 | O04 | H17 | 173.7° | 90.0° |
| N01 | S01 | O03 | O02 | 124.2° | 122.9° |
| N01 | S01 | O03 | C04 | 113.9° | 114.1° |
| N01 | S01 | O02 | C04 | 116.4° | 114.1° |
| N01 | S01 | C04 | C05 | 55.5° | 63.7° |
| N01 | S01 | C04 | C03 | 125.7° | 116.6° |
| O03 | S01 | O02 | C04 | 121.8° | 123.0° |
| O03 | S01 | C04 | C05 | 58.4° | 177.3° |
| O03 | S01 | C04 | C03 | 120.3° | 3.0° |
| O03 | S01 | N01 | H14 | 66.7° | 134.3° |
| C09 | C08 | C13 | N02 | 165.0° | 180.0° |
| C09 | C08 | C13 | O05 | 16.1° | 0.0° |
| C09 | C08 | C07 | H5 | 178.1° | 180.0° |
| C08 | C09 | O04 | H17 | 7.1° | 90.0° |
| C13 | C08 | C09 | O04 | 0.9° | 0.0° |
| C08 | C13 | N02 | O05 | 178.9° | 179.9° |
| C08 | C13 | N02 | C14 | 179.9° | 180.0° |
| C13 | C08 | C07 | H5 | 0.3° | 0.0° |
| C08 | C13 | N02 | H15 | 0.1° | 0.0° |
| O02 | S01 | C04 | C05 | 174.8° | 49.8° |
| O02 | S01 | C04 | C03 | 6.4° | 129.9° |
| O02 | S01 | N01 | H14 | 165.9° | 1.4° |
| S01 | C04 | C05 | O01 | 2.5° | 0.3° |
| S01 | C04 | C05 | C03 | 178.8° | 179.7° |
| S01 | C04 | C05 | C06 | 178.8° | 180.0° |
| S01 | C04 | C03 | C02 | 178.6° | 179.7° |
| S01 | C04 | C03 | H4 | 1.3° | 0.2° |
| C04 | S01 | N01 | H14 | 48.4° | 112.1° |
| C13 | N02 | C14 | H15 | 180.0° | 180.0° |
| C13 | N02 | C14 | H7 | 180.0° | 60.0° |
| C13 | N02 | C14 | H8 | 60.0° | 60.0° |
| C13 | N02 | C14 | H9 | 60.0° | 180.0° |
| O05 | C13 | N02 | C14 | 0.9° | 0.0° |
| O05 | C13 | N02 | H15 | 179.1° | 180.0° |
| N02 | C14 | H7 | H8 | 120.0° | 120.0° |
| N02 | C14 | H7 | H9 | 120.0° | 120.0° |
| N02 | C14 | H8 | H9 | 120.0° | 120.0° |
| O01 | C05 | C04 | C06 | 178.7° | 179.7° |
| O01 | C05 | C04 | C03 | 178.8° | 180.0° |
| O01 | C05 | C06 | CL1 | 0.5° | 0.3° |
| O01 | C05 | C06 | C01 | 179.4° | 179.8° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | CL1 | 179.2° | 180.0° |
| C04 | C05 | C06 | C01 | 0.7° | 0.6° |
| C05 | C04 | C03 | H4 | 179.9° | 179.9° |
| C04 | C05 | O01 | H16 | 180.0° | 86.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.3° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | BR1 | 179.7° | 180.0° |
| C05 | C06 | CL1 | C01 | 179.9° | 179.4° |
| C05 | C06 | C01 | C02 | 1.1° | 0.6° |
| C05 | C06 | C01 | H3 | 178.9° | 179.7° |
| C06 | C05 | O01 | H16 | 1.3° | 92.8° |
| C03 | C02 | C01 | C06 | 1.0° | 0.3° |
| C03 | C02 | C01 | BR1 | 179.4° | 180.0° |
| C03 | C02 | C01 | H3 | 179.0° | 180.0° |
| CL1 | C06 | C01 | C02 | 178.8° | 180.0° |
| CL1 | C06 | C01 | H3 | 1.2° | 0.3° |
| C06 | C01 | C02 | H3 | 180.0° | 179.7° |
| C06 | C01 | C02 | BR1 | 179.7° | 179.7° |
| C01 | C02 | C03 | H4 | 179.6° | 180.0° |
| BR1 | C02 | C01 | H3 | 0.3° | 0.0° |
| BR1 | C02 | C03 | H4 | 0.2° | 0.0° |
| H1 | C15 | C16 | H10 | 109.1° | 105.4° |
| H1 | C15 | C16 | H11 | 18.5° | 25.5° |
| H1 | C15 | C18 | H12 | 18.6° | 25.4° |
| H1 | C15 | C18 | H13 | 109.1° | 105.5° |
| H2 | C15 | C16 | H10 | 18.2° | 25.5° |
| H2 | C15 | C16 | H11 | 145.8° | 156.3° |
| H2 | C15 | C18 | H12 | 145.8° | 156.3° |
| H2 | C15 | C18 | H13 | 18.2° | 25.4° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H7 | C14 | N02 | H15 | 0.0° | 120.0° |
| H8 | C14 | N02 | H15 | 120.0° | 120.0° |
| H9 | C14 | N02 | H15 | 120.0° | 0.0° |
