Q9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| N03 | C02 | sing | 1.35Å | 1.43Å | |
| N03 | C04 | sing | 1.39Å | 1.44Å | |
| S23 | C04 | sing | 1.76Å | 1.71Å | Aromatic |
| S23 | C07 | sing | 1.76Å | 1.72Å | Aromatic |
| C02 | O24 | doub | 1.21Å | 1.21Å | |
| C04 | N05 | doub | 1.29Å | 1.35Å | Aromatic |
| C07 | N08 | sing | 1.39Å | 1.43Å | |
| C07 | N06 | doub | 1.30Å | 1.34Å | Aromatic |
| N08 | C09 | sing | 1.47Å | 1.42Å | |
| C11 | C10 | sing | 1.54Å | 1.56Å | |
| C11 | N12 | sing | 1.49Å | 1.31Å | |
| N05 | N06 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.54Å | 1.51Å | |
| C09 | C13 | sing | 1.54Å | 1.33Å | |
| S22 | C14 | sing | 1.76Å | 1.70Å | Aromatic |
| S22 | C17 | sing | 1.76Å | 1.73Å | Aromatic |
| N12 | C14 | sing | 1.39Å | 1.43Å | |
| N12 | C13 | sing | 1.49Å | 1.61Å | |
| C14 | N15 | doub | 1.30Å | 1.35Å | Aromatic |
| C17 | N18 | sing | 1.39Å | 1.45Å | |
| C17 | N16 | doub | 1.30Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.43Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | O21 | doub | 1.21Å | 1.21Å | |
| N15 | N16 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 122.2° | 120.0° |
| C01 | C02 | O24 | 118.7° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.4° |
| C02 | N03 | C04 | 118.1° | 120.0° |
| N03 | C02 | O24 | 119.1° | 120.0° |
| C02 | N03 | H14 | 120.9° | 120.0° |
| N03 | C04 | S23 | 124.8° | 125.4° |
| N03 | C04 | N05 | 129.5° | 125.4° |
| C04 | N03 | H14 | 121.0° | 120.0° |
| C04 | S23 | C07 | 95.3° | 90.4° |
| S23 | C04 | N05 | 105.7° | 109.2° |
| S23 | C07 | N08 | 125.2° | 125.4° |
| S23 | C07 | N06 | 106.8° | 109.1° |
| C04 | N05 | N06 | 117.0° | 115.7° |
| N08 | C07 | N06 | 128.0° | 125.4° |
| C07 | N08 | C09 | 121.2° | 120.0° |
| C07 | N08 | H15 | 106.5° | 120.0° |
| C07 | N06 | N05 | 115.2° | 115.6° |
| N08 | C09 | C10 | 104.6° | 110.3° |
| N08 | C09 | C13 | 106.9° | 110.3° |
| N08 | C09 | H11 | 114.1° | 110.4° |
| C09 | N08 | H15 | 106.5° | 120.0° |
| C10 | C11 | N12 | 105.7° | 104.6° |
| C11 | C10 | C09 | 99.1° | 105.1° |
| C11 | C10 | H1 | 112.0° | 110.3° |
| C11 | C10 | H2 | 112.0° | 110.4° |
| C10 | C11 | H12 | 110.4° | 110.4° |
| C10 | C11 | H13 | 110.4° | 110.4° |
| C11 | N12 | C14 | 120.9° | 111.0° |
| C11 | N12 | C13 | 106.5° | 104.3° |
| N12 | C11 | H12 | 110.4° | 110.4° |
| N12 | C11 | H13 | 110.4° | 110.5° |
| C10 | C09 | C13 | 101.0° | 105.1° |
| C09 | C10 | H1 | 112.0° | 110.3° |
| C09 | C10 | H2 | 112.0° | 110.3° |
| C10 | C09 | H11 | 112.7° | 110.4° |
| C09 | C13 | N12 | 101.9° | 104.6° |
| C09 | C13 | H3 | 111.3° | 110.4° |
| C09 | C13 | H4 | 111.3° | 110.5° |
| C13 | C09 | H11 | 116.1° | 110.3° |
| C14 | S22 | C17 | 96.5° | 90.4° |
| S22 | C14 | N12 | 123.5° | 125.4° |
| S22 | C14 | N15 | 105.7° | 109.1° |
| S22 | C17 | N18 | 126.3° | 125.4° |
| S22 | C17 | N16 | 104.8° | 109.2° |
| C14 | N12 | C13 | 124.9° | 110.9° |
| N12 | C14 | N15 | 130.8° | 125.5° |
| N12 | C13 | H3 | 111.3° | 110.4° |
| N12 | C13 | H4 | 111.3° | 110.4° |
| C14 | N15 | N16 | 116.6° | 115.6° |
| N18 | C17 | N16 | 128.9° | 125.4° |
| C17 | N18 | C19 | 123.8° | 120.0° |
| C17 | N18 | H16 | 118.1° | 120.0° |
| C17 | N16 | N15 | 116.4° | 115.6° |
| N18 | C19 | C20 | 120.8° | 120.0° |
| N18 | C19 | O21 | 118.5° | 120.0° |
| C19 | N18 | H16 | 118.1° | 119.9° |
| C20 | C19 | O21 | 120.7° | 120.0° |
| C19 | C20 | H5 | 109.5° | 109.4° |
| C19 | C20 | H6 | 109.5° | 109.5° |
| C19 | C20 | H7 | 109.5° | 109.4° |
| H1 | C10 | H2 | 109.5° | 110.3° |
| H3 | C13 | H4 | 109.5° | 110.4° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | O24 | 179.9° | 179.9° |
| C01 | C02 | N03 | C04 | 179.2° | 179.9° |
| C02 | C01 | H8 | H9 | 120.0° | 120.1° |
| C02 | C01 | H8 | H10 | 120.0° | 119.9° |
| C02 | C01 | H9 | H10 | 120.0° | 119.9° |
| C01 | C02 | N03 | H14 | 0.8° | 0.0° |
| C02 | N03 | C04 | H14 | 180.0° | 180.0° |
| C02 | N03 | C04 | S23 | 142.3° | 179.7° |
| C02 | N03 | C04 | N05 | 36.1° | 0.0° |
| N03 | C02 | C01 | H8 | 179.9° | 180.0° |
| N03 | C02 | C01 | H9 | 60.1° | 59.9° |
| N03 | C02 | C01 | H10 | 59.9° | 60.1° |
| N03 | C04 | S23 | N05 | 178.8° | 179.7° |
| N03 | C04 | S23 | C07 | 179.5° | 180.0° |
| C04 | N03 | C02 | O24 | 0.9° | 0.0° |
| N03 | C04 | N05 | N06 | 179.5° | 180.0° |
| C04 | S23 | C07 | N08 | 179.9° | 179.9° |
| C04 | S23 | C07 | N06 | 0.6° | 0.3° |
| S23 | C04 | N05 | N06 | 0.8° | 0.3° |
| S23 | C04 | N03 | H14 | 37.7° | 0.3° |
| C07 | S23 | C04 | N05 | 0.8° | 0.3° |
| S23 | C07 | N08 | N06 | 179.2° | 179.7° |
| S23 | C07 | N08 | C09 | 147.0° | 179.7° |
| S23 | C07 | N06 | N05 | 0.3° | 0.2° |
| S23 | C07 | N08 | H15 | 25.3° | 0.3° |
| O24 | C02 | C01 | H8 | 0.0° | 0.1° |
| O24 | C02 | C01 | H9 | 120.0° | 120.0° |
| O24 | C02 | C01 | H10 | 120.0° | 120.0° |
| O24 | C02 | N03 | H14 | 179.1° | 180.0° |
| C04 | N05 | N06 | C07 | 0.4° | 0.0° |
| N05 | C04 | N03 | H14 | 143.9° | 180.0° |
| C07 | N08 | C09 | H15 | 121.6° | 180.0° |
| N08 | C07 | N06 | N05 | 179.6° | 180.0° |
| C07 | N08 | C09 | C10 | 155.7° | 155.0° |
| C07 | N08 | C09 | C13 | 97.6° | 89.4° |
| C07 | N08 | C09 | H11 | 32.1° | 32.8° |
| N06 | C07 | N08 | C09 | 33.9° | 0.0° |
| N06 | C07 | N08 | H15 | 155.5° | 180.0° |
| N08 | C09 | C10 | C11 | 61.6° | 118.9° |
| N08 | C09 | C10 | C13 | 110.9° | 118.9° |
| N08 | C09 | C10 | H11 | 124.5° | 122.2° |
| N08 | C09 | C13 | H11 | 128.7° | 122.2° |
| N08 | C09 | C13 | N12 | 62.5° | 95.1° |
| N08 | C09 | C10 | H1 | 56.6° | 122.3° |
| N08 | C09 | C10 | H2 | 179.9° | 0.2° |
| N08 | C09 | C13 | H3 | 56.3° | 146.2° |
| N08 | C09 | C13 | H4 | 178.7° | 23.8° |
| C10 | C11 | N12 | H12 | 119.4° | 118.7° |
| C10 | C11 | N12 | H13 | 119.4° | 118.8° |
| C11 | C10 | C09 | H1 | 118.3° | 118.9° |
| C11 | C10 | C09 | H2 | 118.3° | 119.0° |
| C11 | C10 | C09 | C13 | 49.3° | 0.0° |
| C10 | C11 | N12 | C14 | 146.8° | 159.0° |
| C10 | C11 | N12 | C13 | 4.1° | 39.5° |
| C11 | C10 | H1 | H2 | 124.9° | 122.3° |
| C11 | C10 | C09 | H11 | 173.8° | 118.9° |
| C10 | C11 | H12 | H13 | 121.8° | 122.4° |
| N12 | C11 | C10 | C09 | 30.7° | 23.8° |
| C11 | N12 | C13 | C09 | 28.1° | 39.5° |
| C11 | N12 | C14 | S22 | 50.1° | 64.4° |
| C11 | N12 | C14 | C13 | 145.4° | 115.5° |
| C11 | N12 | C14 | N15 | 128.2° | 115.4° |
| N12 | C11 | C10 | H1 | 149.0° | 142.7° |
| N12 | C11 | C10 | H2 | 87.5° | 95.1° |
| C11 | N12 | C13 | H3 | 146.9° | 79.3° |
| C11 | N12 | C13 | H4 | 90.7° | 158.4° |
| N12 | C11 | H12 | H13 | 121.7° | 122.5° |
| C10 | C09 | C13 | H11 | 122.2° | 118.9° |
| C10 | C09 | C13 | N12 | 46.7° | 23.8° |
| C09 | C10 | H1 | H2 | 124.8° | 122.1° |
| C10 | C09 | C13 | H3 | 165.4° | 94.9° |
| C10 | C09 | C13 | H4 | 72.1° | 142.7° |
| C09 | C10 | C11 | H12 | 150.1° | 94.9° |
| C09 | C10 | C11 | H13 | 88.7° | 142.7° |
| C10 | C09 | N08 | H15 | 34.1° | 25.0° |
| C09 | C13 | N12 | C14 | 177.6° | 159.1° |
| C09 | C13 | N12 | H3 | 118.8° | 118.8° |
| C09 | C13 | N12 | H4 | 118.8° | 118.9° |
| C13 | C09 | C10 | H1 | 167.6° | 118.9° |
| C13 | C09 | C10 | H2 | 69.0° | 119.0° |
| C09 | C13 | H3 | H4 | 123.5° | 122.5° |
| C13 | C09 | N08 | H15 | 140.7° | 90.6° |
| S22 | C14 | N12 | N15 | 178.3° | 179.8° |
| S22 | C14 | N12 | C13 | 164.6° | 179.9° |
| C14 | S22 | C17 | N18 | 179.4° | 180.0° |
| C14 | S22 | C17 | N16 | 0.6° | 0.2° |
| S22 | C14 | N15 | N16 | 0.7° | 0.1° |
| C17 | S22 | C14 | N12 | 179.4° | 180.0° |
| C17 | S22 | C14 | N15 | 0.8° | 0.2° |
| S22 | C17 | N18 | N16 | 178.4° | 179.7° |
| S22 | C17 | N18 | C19 | 103.7° | 179.7° |
| S22 | C17 | N16 | N15 | 0.3° | 0.2° |
| S22 | C17 | N18 | H16 | 76.3° | 0.3° |
| N12 | C14 | N15 | N16 | 179.2° | 180.0° |
| C14 | N12 | C13 | H3 | 63.7° | 40.3° |
| C14 | N12 | C13 | H4 | 58.8° | 82.0° |
| C14 | N12 | C11 | H12 | 27.4° | 40.3° |
| C14 | N12 | C11 | H13 | 93.8° | 82.2° |
| C13 | N12 | C14 | N15 | 17.1° | 0.1° |
| N12 | C13 | H3 | H4 | 123.5° | 122.4° |
| N12 | C13 | C09 | H11 | 168.9° | 142.8° |
| C13 | N12 | C11 | H12 | 123.5° | 79.2° |
| C13 | N12 | C11 | H13 | 115.3° | 158.3° |
| C14 | N15 | N16 | C17 | 0.2° | 0.1° |
| C17 | N18 | C19 | H16 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 180.0° | 180.0° |
| C17 | N18 | C19 | O21 | 0.5° | 0.1° |
| N18 | C17 | N16 | N15 | 179.0° | 180.0° |
| N16 | C17 | N18 | C19 | 77.9° | 0.1° |
| N16 | C17 | N18 | H16 | 102.1° | 180.0° |
| N18 | C19 | C20 | O21 | 179.5° | 179.9° |
| N18 | C19 | C20 | H5 | 179.5° | 180.0° |
| N18 | C19 | C20 | H6 | 59.5° | 60.0° |
| N18 | C19 | C20 | H7 | 60.5° | 60.1° |
| C19 | C20 | H5 | H6 | 120.0° | 120.1° |
| C19 | C20 | H5 | H7 | 120.0° | 119.9° |
| C19 | C20 | H6 | H7 | 120.0° | 120.0° |
| C20 | C19 | N18 | H16 | 0.1° | 0.1° |
| O21 | C19 | C20 | H5 | 0.0° | 0.1° |
| O21 | C19 | C20 | H6 | 120.0° | 119.9° |
| O21 | C19 | C20 | H7 | 120.0° | 120.0° |
| O21 | C19 | N18 | H16 | 179.4° | 180.0° |
| H1 | C10 | C09 | H11 | 67.9° | 0.0° |
| H1 | C10 | C11 | H12 | 91.6° | 24.0° |
| H1 | C10 | C11 | H13 | 29.6° | 98.5° |
| H2 | C10 | C09 | H11 | 55.5° | 122.1° |
| H2 | C10 | C11 | H12 | 31.9° | 146.1° |
| H2 | C10 | C11 | H13 | 153.1° | 23.7° |
| H3 | C13 | C09 | H11 | 72.4° | 24.0° |
| H4 | C13 | C09 | H11 | 50.1° | 98.4° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C09 | N08 | H15 | 89.5° | 147.2° |
