Q94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.21Å | 1.19Å | |
| N16 | N15 | sing | 1.38Å | 1.37Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.33Å | Aromatic |
| N15 | C14 | doub | 1.30Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | N18 | sing | 1.35Å | 1.44Å | |
| C11 | N12 | sing | 1.47Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.59Å | |
| C17 | N18 | sing | 1.39Å | 1.45Å | |
| C17 | S22 | sing | 1.76Å | 1.72Å | Aromatic |
| C14 | N12 | sing | 1.39Å | 1.44Å | |
| C14 | S22 | sing | 1.76Å | 1.71Å | Aromatic |
| N12 | C13 | sing | 1.48Å | 1.31Å | |
| C10 | C09 | sing | 1.55Å | 1.24Å | |
| N08 | C09 | sing | 1.46Å | 1.51Å | |
| N08 | C07 | sing | 1.39Å | 1.43Å | |
| C09 | C13 | sing | 1.55Å | 1.65Å | |
| S23 | C07 | sing | 1.76Å | 1.71Å | Aromatic |
| S23 | C04 | sing | 1.76Å | 1.74Å | Aromatic |
| C07 | N06 | doub | 1.30Å | 1.32Å | Aromatic |
| O24 | C02 | doub | 1.21Å | 1.18Å | |
| N06 | N05 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | N05 | doub | 1.29Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.39Å | 1.45Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| N18 | H1 | sing | 0.97Å | 1.00Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| N08 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | C20 | 121.5° | 120.0° |
| O21 | C19 | N18 | 119.3° | 120.0° |
| N15 | N16 | C17 | 115.4° | 115.6° |
| N16 | N15 | C14 | 116.1° | 115.6° |
| N16 | C17 | N18 | 129.4° | 125.4° |
| N16 | C17 | S22 | 106.8° | 109.2° |
| N15 | C14 | N12 | 129.4° | 125.4° |
| N15 | C14 | S22 | 107.0° | 109.2° |
| C20 | C19 | N18 | 119.2° | 120.0° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | C20 | H14 | 109.5° | 109.5° |
| C19 | N18 | C17 | 116.8° | 120.0° |
| C19 | N18 | H1 | 121.6° | 120.0° |
| N12 | C11 | C10 | 103.5° | 107.2° |
| C11 | N12 | C14 | 124.6° | 111.0° |
| C11 | N12 | C13 | 104.4° | 108.6° |
| N12 | C11 | H8 | 111.0° | 109.9° |
| N12 | C11 | H9 | 110.9° | 109.9° |
| C11 | C10 | C09 | 99.3° | 103.0° |
| C11 | C10 | H6 | 111.9° | 110.7° |
| C11 | C10 | H7 | 111.9° | 110.8° |
| C10 | C11 | H8 | 110.9° | 109.9° |
| C10 | C11 | H9 | 111.0° | 109.9° |
| N18 | C17 | S22 | 123.8° | 125.4° |
| C17 | N18 | H1 | 121.6° | 120.0° |
| C17 | S22 | C14 | 94.7° | 90.4° |
| N12 | C14 | S22 | 123.7° | 125.4° |
| C14 | N12 | C13 | 123.7° | 110.9° |
| N12 | C13 | C09 | 105.3° | 104.8° |
| N12 | C13 | H10 | 110.5° | 110.4° |
| N12 | C13 | H11 | 110.5° | 110.5° |
| C10 | C09 | N08 | 105.8° | 111.0° |
| C10 | C09 | C13 | 102.2° | 101.6° |
| C10 | C09 | H5 | 117.4° | 111.0° |
| C09 | C10 | H6 | 111.9° | 110.7° |
| C09 | C10 | H7 | 112.0° | 110.7° |
| C09 | N08 | C07 | 115.0° | 120.0° |
| N08 | C09 | C13 | 108.2° | 111.0° |
| N08 | C09 | H5 | 112.2° | 110.9° |
| C09 | N08 | H16 | 108.1° | 120.0° |
| N08 | C07 | S23 | 127.8° | 125.5° |
| N08 | C07 | N06 | 124.4° | 125.4° |
| C07 | N08 | H16 | 108.1° | 120.0° |
| C13 | C09 | H5 | 110.2° | 111.0° |
| C09 | C13 | H10 | 110.5° | 110.3° |
| C09 | C13 | H11 | 110.5° | 110.4° |
| C07 | S23 | C04 | 93.3° | 90.4° |
| S23 | C07 | N06 | 107.8° | 109.2° |
| S23 | C04 | N05 | 106.7° | 109.2° |
| S23 | C04 | N03 | 129.5° | 125.4° |
| C07 | N06 | N05 | 116.1° | 115.6° |
| O24 | C02 | N03 | 119.9° | 120.0° |
| O24 | C02 | C01 | 120.0° | 120.0° |
| N06 | N05 | C04 | 116.0° | 115.6° |
| N05 | C04 | N03 | 123.8° | 125.4° |
| C04 | N03 | C02 | 122.4° | 120.0° |
| C04 | N03 | H15 | 118.8° | 120.0° |
| N03 | C02 | C01 | 120.1° | 120.0° |
| C02 | N03 | H15 | 118.8° | 120.0° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 110.6° |
| H8 | C11 | H9 | 109.5° | 110.0° |
| H10 | C13 | H11 | 109.5° | 110.4° |
| H12 | C20 | H13 | 109.5° | 109.4° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | C20 | N18 | 179.6° | 180.0° |
| O21 | C19 | N18 | C17 | 0.6° | 0.0° |
| O21 | C19 | N18 | H1 | 179.4° | 180.0° |
| O21 | C19 | C20 | H12 | 0.0° | 180.0° |
| O21 | C19 | C20 | H13 | 120.0° | 60.0° |
| O21 | C19 | C20 | H14 | 120.0° | 60.0° |
| N15 | N16 | C17 | N18 | 179.8° | 180.0° |
| N15 | N16 | C17 | S22 | 0.4° | 0.1° |
| N16 | N15 | C14 | N12 | 179.6° | 180.0° |
| N16 | N15 | C14 | S22 | 0.1° | 0.2° |
| C17 | N16 | N15 | C14 | 0.2° | 0.1° |
| N16 | C17 | N18 | C19 | 39.2° | 0.0° |
| N16 | C17 | N18 | S22 | 179.4° | 179.9° |
| N16 | C17 | S22 | C14 | 0.4° | 0.2° |
| N16 | C17 | N18 | H1 | 140.8° | 180.0° |
| N15 | C14 | N12 | C11 | 31.7° | 119.8° |
| N15 | C14 | S22 | C17 | 0.3° | 0.2° |
| N15 | C14 | N12 | S22 | 179.4° | 179.7° |
| N15 | C14 | N12 | C13 | 177.0° | 1.0° |
| C20 | C19 | N18 | C17 | 179.0° | 180.0° |
| C20 | C19 | N18 | H1 | 1.0° | 0.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H14 | 120.0° | 120.0° |
| C19 | N18 | C17 | H1 | 180.0° | 180.0° |
| C19 | N18 | C17 | S22 | 140.1° | 179.9° |
| N18 | C19 | C20 | H12 | 179.6° | 0.0° |
| N18 | C19 | C20 | H13 | 59.6° | 120.0° |
| N18 | C19 | C20 | H14 | 60.4° | 120.0° |
| N12 | C11 | C10 | H8 | 119.1° | 119.4° |
| N12 | C11 | C10 | H9 | 119.0° | 119.4° |
| C11 | N12 | C14 | C13 | 145.3° | 120.8° |
| C11 | N12 | C14 | S22 | 148.8° | 59.9° |
| N12 | C11 | C10 | C09 | 42.1° | 22.3° |
| C11 | N12 | C13 | C09 | 13.5° | 24.2° |
| N12 | C11 | C10 | H6 | 76.2° | 96.2° |
| N12 | C11 | C10 | H7 | 160.5° | 140.7° |
| N12 | C11 | H8 | H9 | 122.8° | 121.1° |
| C11 | N12 | C13 | H10 | 132.8° | 142.9° |
| C11 | N12 | C13 | H11 | 105.9° | 94.7° |
| C10 | C11 | N12 | C14 | 163.4° | 123.2° |
| C10 | C11 | N12 | C13 | 12.7° | 1.0° |
| C11 | C10 | C09 | H6 | 118.3° | 118.4° |
| C11 | C10 | C09 | H7 | 118.3° | 118.5° |
| C11 | C10 | C09 | N08 | 65.3° | 153.7° |
| C11 | C10 | C09 | C13 | 47.9° | 35.7° |
| C11 | C10 | C09 | H5 | 168.6° | 82.4° |
| C11 | C10 | H6 | H7 | 124.7° | 123.3° |
| C10 | C11 | H8 | H9 | 122.8° | 121.1° |
| N18 | C17 | S22 | C14 | 179.8° | 179.9° |
| C17 | S22 | C14 | N12 | 179.8° | 180.0° |
| S22 | C17 | N18 | H1 | 39.9° | 0.1° |
| C14 | N12 | C13 | C09 | 137.6° | 146.4° |
| C14 | N12 | C11 | H8 | 77.5° | 3.8° |
| C14 | N12 | C11 | H9 | 44.4° | 117.4° |
| C14 | N12 | C13 | H10 | 18.3° | 94.9° |
| C14 | N12 | C13 | H11 | 103.1° | 27.5° |
| S22 | C14 | N12 | C13 | 3.5° | 179.3° |
| N12 | C13 | C09 | C10 | 44.3° | 37.1° |
| N12 | C13 | C09 | N08 | 67.1° | 155.2° |
| N12 | C13 | C09 | H10 | 119.3° | 118.8° |
| N12 | C13 | C09 | H11 | 119.3° | 118.9° |
| N12 | C13 | C09 | H5 | 169.9° | 81.0° |
| C13 | N12 | C11 | H8 | 131.7° | 118.4° |
| C13 | N12 | C11 | H9 | 106.3° | 120.4° |
| N12 | C13 | H10 | H11 | 121.9° | 122.4° |
| C10 | C09 | N08 | C13 | 109.0° | 112.3° |
| C10 | C09 | N08 | H5 | 129.2° | 123.9° |
| C10 | C09 | N08 | C07 | 138.2° | 161.3° |
| C10 | C09 | C13 | H5 | 125.6° | 118.1° |
| C09 | C10 | H6 | H7 | 124.8° | 123.1° |
| C09 | C10 | C11 | H8 | 161.2° | 141.7° |
| C09 | C10 | C11 | H9 | 76.9° | 97.1° |
| C10 | C09 | C13 | H10 | 163.6° | 155.9° |
| C10 | C09 | C13 | H11 | 75.0° | 81.8° |
| C10 | C09 | N08 | H16 | 17.3° | 18.6° |
| C09 | N08 | C07 | H16 | 120.8° | 179.9° |
| N08 | C09 | C13 | H5 | 123.0° | 123.8° |
| C09 | N08 | C07 | S23 | 178.4° | 179.8° |
| C09 | N08 | C07 | N06 | 1.9° | 0.0° |
| N08 | C09 | C10 | H6 | 176.3° | 35.3° |
| N08 | C09 | C10 | H7 | 53.0° | 87.7° |
| N08 | C09 | C13 | H10 | 52.2° | 86.0° |
| N08 | C09 | C13 | H11 | 173.6° | 36.3° |
| C07 | N08 | C09 | C13 | 112.8° | 86.5° |
| N08 | C07 | S23 | N06 | 179.8° | 179.8° |
| N08 | C07 | S23 | C04 | 179.1° | 179.9° |
| N08 | C07 | N06 | N05 | 179.4° | 180.0° |
| C07 | N08 | C09 | H5 | 9.0° | 37.4° |
| C13 | C09 | C10 | H6 | 70.4° | 82.7° |
| C13 | C09 | C10 | H7 | 166.2° | 154.2° |
| C09 | C13 | H10 | H11 | 121.9° | 122.3° |
| C13 | C09 | N08 | H16 | 126.3° | 93.6° |
| S23 | C07 | N06 | N05 | 0.3° | 0.2° |
| C07 | S23 | C04 | N05 | 0.8° | 0.3° |
| C07 | S23 | C04 | N03 | 179.2° | 180.0° |
| S23 | C07 | N08 | H16 | 57.6° | 0.3° |
| C04 | S23 | C07 | N06 | 0.6° | 0.2° |
| S23 | C04 | N05 | N06 | 0.7° | 0.2° |
| S23 | C04 | N05 | N03 | 178.5° | 179.8° |
| S23 | C04 | N03 | C02 | 13.1° | 179.7° |
| S23 | C04 | N03 | H15 | 166.9° | 0.2° |
| C07 | N06 | N05 | C04 | 0.3° | 0.0° |
| N06 | C07 | N08 | H16 | 122.7° | 179.9° |
| O24 | C02 | N03 | C04 | 1.1° | 0.0° |
| O24 | C02 | N03 | C01 | 179.5° | 180.0° |
| O24 | C02 | C01 | H2 | 0.0° | 180.0° |
| O24 | C02 | C01 | H3 | 120.0° | 59.9° |
| O24 | C02 | C01 | H4 | 120.0° | 60.0° |
| O24 | C02 | N03 | H15 | 178.9° | 180.0° |
| N06 | N05 | C04 | N03 | 179.2° | 180.0° |
| N05 | C04 | N03 | C02 | 168.8° | 0.0° |
| N05 | C04 | N03 | H15 | 11.2° | 180.0° |
| C04 | N03 | C02 | H15 | 180.0° | 179.9° |
| C04 | N03 | C02 | C01 | 179.4° | 180.0° |
| N03 | C02 | C01 | H2 | 179.5° | 0.0° |
| N03 | C02 | C01 | H3 | 59.5° | 120.1° |
| N03 | C02 | C01 | H4 | 60.5° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | N03 | H15 | 0.6° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 119.9° |
| H5 | C09 | C10 | H6 | 50.3° | 159.2° |
| H5 | C09 | C10 | H7 | 73.1° | 36.1° |
| H5 | C09 | C13 | H10 | 70.8° | 37.8° |
| H5 | C09 | C13 | H11 | 50.5° | 160.1° |
| H5 | C09 | N08 | H16 | 111.9° | 142.5° |
| H6 | C10 | C11 | H8 | 42.9° | 23.3° |
| H6 | C10 | C11 | H9 | 164.8° | 144.5° |
| H7 | C10 | C11 | H8 | 80.5° | 99.9° |
| H7 | C10 | C11 | H9 | 41.4° | 21.3° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
