Q6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C03 | sing | 1.51Å | 1.53Å | |
| O20 | C12 | doub | 1.21Å | 1.19Å | |
| C12 | N18 | sing | 1.35Å | 1.45Å | |
| C03 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C13 | sing | 1.47Å | 1.45Å | |
| C10 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C14 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | S24 | sing | 1.82Å | 1.82Å | |
| C02 | N19 | sing | 1.47Å | 1.46Å | |
| S24 | C05 | sing | 1.82Å | 1.79Å | |
| C05 | C07 | sing | 1.50Å | 1.50Å | |
| N19 | C09 | sing | 1.39Å | 1.46Å | |
| C07 | C09 | doub | 1.31Å | 1.34Å | |
| C07 | CL16 | sing | 1.74Å | 1.78Å | |
| C09 | C15 | sing | 1.47Å | 1.53Å | |
| C15 | O22 | doub | 1.22Å | 1.26Å | |
| C15 | O23 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N17 | H14 | sing | 1.01Å | 1.00Å | |
| N17 | H15 | sing | 1.01Å | 1.00Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| O23 | H20 | sing | 0.97Å | 0.95Å | |
| C14 | O1 | sing | 1.34Å | 1.37Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C11 | C12 | 106.7° | 109.5° |
| N17 | C11 | C03 | 112.8° | 109.5° |
| N17 | C11 | H12 | 110.3° | 109.4° |
| C11 | N17 | H14 | 109.5° | 111.0° |
| C11 | N17 | H15 | 109.5° | 111.0° |
| C12 | C11 | C03 | 108.2° | 109.5° |
| C11 | C12 | O20 | 119.9° | 120.0° |
| C11 | C12 | N18 | 120.5° | 120.0° |
| C12 | C11 | H12 | 109.3° | 109.5° |
| C11 | C03 | C01 | 120.0° | 120.0° |
| C11 | C03 | C04 | 120.3° | 120.0° |
| C03 | C11 | H12 | 109.4° | 109.5° |
| O20 | C12 | N18 | 119.6° | 120.0° |
| C12 | N18 | C13 | 119.4° | 120.0° |
| C12 | N18 | H17 | 120.3° | 120.0° |
| C01 | C03 | C04 | 119.7° | 120.0° |
| C03 | C01 | C10 | 120.6° | 120.0° |
| C03 | C01 | H3 | 119.7° | 120.0° |
| C03 | C04 | C06 | 119.5° | 120.0° |
| C03 | C04 | H5 | 120.2° | 120.0° |
| C01 | C10 | C08 | 120.0° | 120.0° |
| C01 | C10 | H1 | 120.0° | 120.0° |
| C10 | C01 | H3 | 119.7° | 120.0° |
| C04 | C06 | C08 | 120.7° | 120.0° |
| C06 | C04 | H5 | 120.3° | 120.0° |
| C04 | C06 | H8 | 119.6° | 120.0° |
| N18 | C13 | C14 | 106.3° | 109.5° |
| N18 | C13 | C02 | 114.3° | 109.5° |
| N18 | C13 | H2 | 109.7° | 109.4° |
| C13 | N18 | H17 | 120.3° | 120.0° |
| C10 | C08 | C06 | 119.5° | 120.0° |
| C08 | C10 | H1 | 120.0° | 120.0° |
| C10 | C08 | H10 | 120.2° | 119.9° |
| C08 | C06 | H8 | 119.6° | 120.0° |
| C06 | C08 | H10 | 120.3° | 120.1° |
| O21 | C14 | C13 | 120.8° | 120.0° |
| O21 | C14 | O1 | 117.3° | 120.0° |
| C14 | C13 | C02 | 109.1° | 109.5° |
| C14 | C13 | H2 | 108.6° | 109.5° |
| C13 | C14 | O1 | 111.9° | 120.0° |
| C13 | C02 | S24 | 112.3° | 109.9° |
| C13 | C02 | N19 | 110.0° | 109.9° |
| C02 | C13 | H2 | 108.6° | 109.4° |
| C13 | C02 | H4 | 109.0° | 109.9° |
| S24 | C02 | N19 | 109.5° | 107.2° |
| C02 | S24 | C05 | 106.8° | 101.3° |
| S24 | C02 | H4 | 105.9° | 109.9° |
| C02 | N19 | C09 | 125.2° | 120.9° |
| N19 | C02 | H4 | 109.9° | 110.0° |
| C02 | N19 | H18 | 105.4° | 119.5° |
| S24 | C05 | C07 | 109.4° | 109.4° |
| S24 | C05 | H6 | 109.5° | 109.5° |
| S24 | C05 | H7 | 109.5° | 109.5° |
| C05 | C07 | C09 | 123.9° | 125.7° |
| C05 | C07 | CL16 | 111.7° | 117.1° |
| C07 | C05 | H6 | 109.5° | 109.5° |
| C07 | C05 | H7 | 109.5° | 109.5° |
| N19 | C09 | C07 | 123.6° | 127.1° |
| N19 | C09 | C15 | 112.3° | 116.4° |
| C09 | N19 | H18 | 105.4° | 119.6° |
| C09 | C07 | CL16 | 121.0° | 117.2° |
| C07 | C09 | C15 | 120.0° | 116.5° |
| C09 | C15 | O22 | 121.1° | 120.0° |
| C09 | C15 | O23 | 119.7° | 120.1° |
| O22 | C15 | O23 | 119.2° | 120.0° |
| C15 | O23 | H20 | 109.5° | 117.0° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H14 | N17 | H15 | 109.5° | 111.0° |
| C14 | O1 | H9 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C11 | C12 | C03 | 121.7° | 120.0° |
| N17 | C11 | C12 | H12 | 119.3° | 120.0° |
| N17 | C11 | C03 | H12 | 123.1° | 120.0° |
| N17 | C11 | C12 | O20 | 21.2° | 20.0° |
| N17 | C11 | C12 | N18 | 158.2° | 160.0° |
| N17 | C11 | C03 | C01 | 130.4° | 140.0° |
| N17 | C11 | C03 | C04 | 51.9° | 40.0° |
| C11 | N17 | H14 | H15 | 120.0° | 123.9° |
| C12 | C11 | C03 | H12 | 119.0° | 120.0° |
| C11 | C12 | O20 | N18 | 179.5° | 179.9° |
| C12 | C11 | C03 | C01 | 111.8° | 100.0° |
| C12 | C11 | C03 | C04 | 66.0° | 80.0° |
| C11 | C12 | N18 | C13 | 178.3° | 180.0° |
| C12 | C11 | N17 | H14 | 180.0° | 60.0° |
| C12 | C11 | N17 | H15 | 60.0° | 63.9° |
| C11 | C12 | N18 | H17 | 1.7° | 0.1° |
| C03 | C11 | C12 | O20 | 100.4° | 100.0° |
| C03 | C11 | C12 | N18 | 80.1° | 79.9° |
| C11 | C03 | C01 | C04 | 177.7° | 180.0° |
| C11 | C03 | C01 | C10 | 178.6° | 180.0° |
| C11 | C03 | C04 | C06 | 178.6° | 180.0° |
| C11 | C03 | C01 | H3 | 1.4° | 0.0° |
| C11 | C03 | C04 | H5 | 1.4° | 0.0° |
| C03 | C11 | N17 | H14 | 61.3° | 60.0° |
| C03 | C11 | N17 | H15 | 58.7° | 176.1° |
| O20 | C12 | N18 | C13 | 1.2° | 0.1° |
| O20 | C12 | C11 | H12 | 140.6° | 140.0° |
| O20 | C12 | N18 | H17 | 178.8° | 179.9° |
| C12 | N18 | C13 | H17 | 180.0° | 179.9° |
| C12 | N18 | C13 | C14 | 134.9° | 84.9° |
| C12 | N18 | C13 | C02 | 104.7° | 155.0° |
| C12 | N18 | C13 | H2 | 17.6° | 35.1° |
| N18 | C12 | C11 | H12 | 38.9° | 40.1° |
| C03 | C01 | C10 | H3 | 180.0° | 180.0° |
| C01 | C03 | C04 | C06 | 0.9° | 0.0° |
| C03 | C01 | C10 | C08 | 0.2° | 0.0° |
| C03 | C01 | C10 | H1 | 179.8° | 179.8° |
| C01 | C03 | C04 | H5 | 179.1° | 180.0° |
| C01 | C03 | C11 | H12 | 7.2° | 20.0° |
| C04 | C03 | C01 | C10 | 0.8° | 0.0° |
| C03 | C04 | C06 | H5 | 180.0° | 179.9° |
| C03 | C04 | C06 | C08 | 0.3° | 0.0° |
| C04 | C03 | C01 | H3 | 179.2° | 180.0° |
| C03 | C04 | C06 | H8 | 179.6° | 180.0° |
| C04 | C03 | C11 | H12 | 175.0° | 160.0° |
| C01 | C10 | C08 | H1 | 180.0° | 179.8° |
| C01 | C10 | C08 | C06 | 0.4° | 0.0° |
| C01 | C10 | C08 | H10 | 179.7° | 179.8° |
| C04 | C06 | C08 | C10 | 0.3° | 0.0° |
| C04 | C06 | C08 | H8 | 180.0° | 180.0° |
| C04 | C06 | C08 | H10 | 179.7° | 179.8° |
| N18 | C13 | C14 | O21 | 33.1° | 0.0° |
| N18 | C13 | C14 | C02 | 123.7° | 120.0° |
| N18 | C13 | C14 | H2 | 118.0° | 120.0° |
| N18 | C13 | C02 | H2 | 122.9° | 119.9° |
| N18 | C13 | C02 | S24 | 40.6° | 60.0° |
| N18 | C13 | C02 | N19 | 81.7° | 177.8° |
| N18 | C13 | C02 | H4 | 157.7° | 61.0° |
| N18 | C13 | C14 | O1 | 177.7° | 180.0° |
| C10 | C08 | C06 | H10 | 180.0° | 179.7° |
| C08 | C10 | C01 | H3 | 179.8° | 180.0° |
| C10 | C08 | C06 | H8 | 179.7° | 180.0° |
| C06 | C08 | C10 | H1 | 179.6° | 179.7° |
| C08 | C06 | C04 | H5 | 179.7° | 179.9° |
| O21 | C14 | C13 | O1 | 144.6° | 180.0° |
| O21 | C14 | C13 | C02 | 90.6° | 120.0° |
| O21 | C14 | C13 | H2 | 151.1° | 120.0° |
| O21 | C14 | O1 | H9 | 0.0° | 0.0° |
| C14 | C13 | C02 | H2 | 118.3° | 120.0° |
| C14 | C13 | C02 | S24 | 159.5° | 60.0° |
| C14 | C13 | C02 | N19 | 37.2° | 57.7° |
| C14 | C13 | C02 | H4 | 83.4° | 178.9° |
| C14 | C13 | N18 | H17 | 45.1° | 94.9° |
| C13 | C14 | O1 | H9 | 146.0° | 180.0° |
| C13 | C02 | S24 | N19 | 122.6° | 119.4° |
| C13 | C02 | S24 | H4 | 118.9° | 121.1° |
| C13 | C02 | N19 | H4 | 120.1° | 121.1° |
| C13 | C02 | S24 | C05 | 81.9° | 175.8° |
| C13 | C02 | N19 | C09 | 94.4° | 164.1° |
| C02 | C13 | N18 | H17 | 75.3° | 25.1° |
| C13 | C02 | N19 | H18 | 27.7° | 15.8° |
| C02 | C13 | C14 | O1 | 54.0° | 60.0° |
| S24 | C02 | N19 | H4 | 116.0° | 119.5° |
| C02 | S24 | C05 | C07 | 45.1° | 45.2° |
| S24 | C02 | N19 | C09 | 29.6° | 44.8° |
| S24 | C02 | C13 | H2 | 82.2° | 180.0° |
| C02 | S24 | C05 | H6 | 165.1° | 165.2° |
| C02 | S24 | C05 | H7 | 74.9° | 74.7° |
| S24 | C02 | N19 | H18 | 151.7° | 135.2° |
| N19 | C02 | S24 | C05 | 40.7° | 56.4° |
| C02 | N19 | C09 | H18 | 122.1° | 180.0° |
| C02 | N19 | C09 | C07 | 20.3° | 14.8° |
| C02 | N19 | C09 | C15 | 177.5° | 165.2° |
| N19 | C02 | C13 | H2 | 155.4° | 62.3° |
| S24 | C05 | C07 | H6 | 120.0° | 120.0° |
| S24 | C05 | C07 | H7 | 120.0° | 119.9° |
| S24 | C05 | C07 | C09 | 40.4° | 21.3° |
| S24 | C05 | C07 | CL16 | 160.2° | 158.8° |
| C05 | S24 | C02 | H4 | 159.1° | 63.2° |
| S24 | C05 | H6 | H7 | 120.0° | 120.0° |
| C05 | C07 | C09 | N19 | 25.8° | 0.9° |
| C05 | C07 | C09 | CL16 | 157.6° | 179.9° |
| C05 | C07 | C09 | C15 | 178.5° | 179.1° |
| C07 | C05 | H6 | H7 | 120.0° | 120.0° |
| N19 | C09 | C07 | C15 | 155.6° | 180.0° |
| N19 | C09 | C07 | CL16 | 176.5° | 179.2° |
| N19 | C09 | C15 | O22 | 154.7° | 173.8° |
| N19 | C09 | C15 | O23 | 24.7° | 6.2° |
| C09 | N19 | C02 | H4 | 145.6° | 74.7° |
| C07 | C09 | C15 | O22 | 47.1° | 6.2° |
| C07 | C09 | C15 | O23 | 133.5° | 173.8° |
| C09 | C07 | C05 | H6 | 160.4° | 141.3° |
| C09 | C07 | C05 | H7 | 79.6° | 98.6° |
| C07 | C09 | N19 | H18 | 142.4° | 165.2° |
| CL16 | C07 | C09 | C15 | 20.9° | 0.8° |
| CL16 | C07 | C05 | H6 | 40.2° | 38.8° |
| CL16 | C07 | C05 | H7 | 79.8° | 81.3° |
| C09 | C15 | O22 | O23 | 179.4° | 180.0° |
| C15 | C09 | N19 | H18 | 60.3° | 14.8° |
| C09 | C15 | O23 | H20 | 179.4° | 180.0° |
| O22 | C15 | O23 | H20 | 0.0° | 0.0° |
| H1 | C10 | C01 | H3 | 0.2° | 0.3° |
| H1 | C10 | C08 | H10 | 0.3° | 0.0° |
| H2 | C13 | C02 | H4 | 34.9° | 58.9° |
| H2 | C13 | N18 | H17 | 162.4° | 145.0° |
| H2 | C13 | C14 | O1 | 64.3° | 60.0° |
| H4 | C02 | N19 | H18 | 92.3° | 105.3° |
| H5 | C04 | C06 | H8 | 0.3° | 0.1° |
| H8 | C06 | C08 | H10 | 0.3° | 0.2° |
| H12 | C11 | N17 | H14 | 61.3° | 180.0° |
| H12 | C11 | N17 | H15 | 178.7° | 56.1° |
