WRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | S01 | sing | 1.81Å | 1.81Å | |
| O03 | S01 | doub | 1.42Å | 1.46Å | |
| O04 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | N10 | sing | 1.66Å | 1.71Å | |
| C23 | O09 | sing | 1.43Å | 1.40Å | |
| O09 | C20 | sing | 1.36Å | 1.40Å | |
| N10 | C15 | sing | 1.46Å | 1.45Å | |
| N10 | S02 | sing | 1.66Å | 1.71Å | |
| N14 | C20 | doub | 1.33Å | 1.32Å | Aromatic |
| N14 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| O06 | S02 | doub | 1.42Å | 1.47Å | |
| C20 | C21 | sing | 1.39Å | 1.36Å | Aromatic |
| N11 | S02 | sing | 1.66Å | 1.70Å | |
| N11 | C17 | sing | 1.35Å | 1.44Å | |
| S02 | O05 | doub | 1.42Å | 1.47Å | |
| N12 | C17 | sing | 1.35Å | 1.45Å | |
| N12 | C18 | sing | 1.39Å | 1.45Å | |
| C17 | O07 | doub | 1.22Å | 1.19Å | |
| C18 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
| N13 | C19 | sing | 1.33Å | 1.32Å | Aromatic |
| C19 | O08 | sing | 1.35Å | 1.40Å | |
| O08 | C22 | sing | 1.43Å | 1.40Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | S01 | O03 | 112.1° | 110.6° |
| C16 | S01 | O04 | 109.6° | 110.5° |
| C16 | S01 | N10 | 109.8° | 104.4° |
| S01 | C16 | H4 | 109.5° | 109.4° |
| S01 | C16 | H5 | 109.5° | 109.5° |
| S01 | C16 | H6 | 109.5° | 109.4° |
| O03 | S01 | O04 | 101.1° | 121.0° |
| O03 | S01 | N10 | 110.7° | 104.3° |
| O04 | S01 | N10 | 113.3° | 104.3° |
| S01 | N10 | C15 | 119.3° | 120.0° |
| S01 | N10 | S02 | 120.9° | 120.0° |
| C23 | O09 | C20 | 113.3° | 117.0° |
| O09 | C23 | H11 | 109.5° | 109.5° |
| O09 | C23 | H12 | 109.5° | 109.5° |
| O09 | C23 | H13 | 109.4° | 109.4° |
| O09 | C20 | N14 | 119.1° | 120.5° |
| O09 | C20 | C21 | 120.6° | 120.4° |
| C15 | N10 | S02 | 118.9° | 120.0° |
| N10 | C15 | H1 | 109.5° | 109.4° |
| N10 | C15 | H2 | 109.5° | 109.5° |
| N10 | C15 | H3 | 109.4° | 109.4° |
| N10 | S02 | O06 | 112.5° | 106.4° |
| N10 | S02 | N11 | 109.9° | 107.2° |
| N10 | S02 | O05 | 110.4° | 106.4° |
| C20 | N14 | C18 | 119.8° | 120.8° |
| N14 | C20 | C21 | 120.2° | 119.1° |
| N14 | C18 | N12 | 119.2° | 119.1° |
| N14 | C18 | N13 | 120.4° | 121.7° |
| O06 | S02 | N11 | 110.1° | 106.4° |
| O06 | S02 | O05 | 102.2° | 123.1° |
| C20 | C21 | C19 | 119.8° | 118.5° |
| C20 | C21 | H7 | 120.1° | 120.8° |
| S02 | N11 | C17 | 117.7° | 120.0° |
| N11 | S02 | O05 | 111.6° | 106.4° |
| S02 | N11 | H14 | 121.1° | 120.0° |
| N11 | C17 | N12 | 119.4° | 120.0° |
| N11 | C17 | O07 | 119.5° | 120.0° |
| C17 | N11 | H14 | 121.1° | 120.0° |
| C17 | N12 | C18 | 119.4° | 120.0° |
| N12 | C17 | O07 | 121.1° | 120.0° |
| C17 | N12 | H15 | 120.3° | 120.1° |
| N12 | C18 | N13 | 120.4° | 119.2° |
| C18 | N12 | H15 | 120.3° | 119.9° |
| C18 | N13 | C19 | 120.3° | 120.8° |
| C21 | C19 | N13 | 119.6° | 119.1° |
| C21 | C19 | O08 | 121.0° | 120.4° |
| C19 | C21 | H7 | 120.1° | 120.7° |
| N13 | C19 | O08 | 119.4° | 120.5° |
| C19 | O08 | C22 | 114.6° | 117.0° |
| O08 | C22 | H8 | 109.5° | 109.4° |
| O08 | C22 | H9 | 109.4° | 109.4° |
| O08 | C22 | H10 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H4 | C16 | H5 | 109.4° | 109.6° |
| H4 | C16 | H6 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H8 | C22 | H10 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | S01 | O03 | O04 | 116.7° | 131.5° |
| C16 | S01 | O03 | N10 | 123.0° | 111.7° |
| C16 | S01 | O04 | N10 | 123.1° | 111.7° |
| C16 | S01 | N10 | C15 | 88.1° | 96.3° |
| C16 | S01 | N10 | S02 | 80.7° | 83.7° |
| S01 | C16 | H4 | H5 | 120.0° | 120.0° |
| S01 | C16 | H4 | H6 | 120.0° | 119.9° |
| S01 | C16 | H5 | H6 | 120.0° | 120.0° |
| O03 | S01 | O04 | N10 | 118.4° | 116.7° |
| O03 | S01 | N10 | C15 | 36.3° | 19.8° |
| O03 | S01 | N10 | S02 | 154.9° | 160.2° |
| O03 | S01 | C16 | H4 | 180.0° | 51.5° |
| O03 | S01 | C16 | H5 | 60.0° | 171.6° |
| O03 | S01 | C16 | H6 | 60.0° | 68.4° |
| O04 | S01 | N10 | C15 | 149.0° | 147.6° |
| O04 | S01 | N10 | S02 | 42.2° | 32.4° |
| O04 | S01 | C16 | H4 | 68.5° | 171.7° |
| O04 | S01 | C16 | H5 | 171.5° | 51.6° |
| O04 | S01 | C16 | H6 | 51.5° | 68.4° |
| S01 | N10 | C15 | S02 | 169.0° | 180.0° |
| S01 | N10 | S02 | O06 | 77.9° | 30.9° |
| S01 | N10 | S02 | N11 | 45.1° | 82.6° |
| S01 | N10 | S02 | O05 | 168.6° | 163.8° |
| S01 | N10 | C15 | H1 | 180.0° | 90.0° |
| S01 | N10 | C15 | H2 | 60.0° | 30.0° |
| S01 | N10 | C15 | H3 | 60.0° | 150.0° |
| N10 | S01 | C16 | H4 | 56.5° | 60.1° |
| N10 | S01 | C16 | H5 | 63.4° | 60.0° |
| N10 | S01 | C16 | H6 | 176.5° | 180.0° |
| C23 | O09 | C20 | N14 | 6.5° | 0.8° |
| C23 | O09 | C20 | C21 | 173.7° | 180.0° |
| O09 | C23 | H11 | H12 | 120.0° | 120.0° |
| O09 | C23 | H11 | H13 | 120.0° | 119.9° |
| O09 | C23 | H12 | H13 | 120.0° | 120.0° |
| O09 | C20 | N14 | C21 | 179.8° | 179.2° |
| O09 | C20 | N14 | C18 | 179.9° | 179.7° |
| O09 | C20 | C21 | C19 | 179.9° | 180.0° |
| O09 | C20 | C21 | H7 | 0.1° | 0.7° |
| C20 | O09 | C23 | H11 | 180.0° | 180.0° |
| C20 | O09 | C23 | H12 | 60.0° | 60.0° |
| C20 | O09 | C23 | H13 | 60.0° | 60.0° |
| C15 | N10 | S02 | O06 | 90.9° | 149.1° |
| C15 | N10 | S02 | N11 | 146.0° | 97.4° |
| C15 | N10 | S02 | O05 | 22.5° | 16.1° |
| N10 | C15 | H1 | H2 | 120.0° | 120.1° |
| N10 | C15 | H1 | H3 | 120.0° | 120.0° |
| N10 | C15 | H2 | H3 | 120.0° | 120.0° |
| N10 | S02 | O06 | N11 | 122.9° | 114.1° |
| N10 | S02 | O06 | O05 | 118.4° | 123.0° |
| N10 | S02 | N11 | O05 | 122.8° | 113.6° |
| N10 | S02 | N11 | C17 | 49.2° | 65.8° |
| S02 | N10 | C15 | H1 | 10.9° | 90.0° |
| S02 | N10 | C15 | H2 | 131.0° | 150.0° |
| S02 | N10 | C15 | H3 | 109.0° | 30.0° |
| N10 | S02 | N11 | H14 | 130.8° | 114.3° |
| C20 | N14 | C18 | N12 | 179.9° | 179.7° |
| C20 | N14 | C18 | N13 | 0.2° | 0.0° |
| N14 | C20 | C21 | C19 | 0.1° | 0.8° |
| N14 | C20 | C21 | H7 | 179.9° | 179.9° |
| C18 | N14 | C20 | C21 | 0.0° | 0.5° |
| N14 | C18 | N12 | C17 | 140.3° | 0.3° |
| N14 | C18 | N12 | N13 | 179.7° | 179.7° |
| N14 | C18 | N13 | C19 | 0.3° | 0.3° |
| N14 | C18 | N12 | H15 | 39.7° | 179.7° |
| O06 | S02 | N11 | O05 | 112.7° | 132.9° |
| O06 | S02 | N11 | C17 | 173.7° | 179.3° |
| O06 | S02 | N11 | H14 | 6.3° | 0.7° |
| C20 | C21 | C19 | H7 | 180.0° | 179.3° |
| C20 | C21 | C19 | N13 | 0.1° | 0.5° |
| C20 | C21 | C19 | O08 | 180.0° | 179.5° |
| S02 | N11 | C17 | H14 | 180.0° | 180.0° |
| S02 | N11 | C17 | N12 | 179.6° | 174.9° |
| S02 | N11 | C17 | O07 | 0.0° | 5.1° |
| C17 | N11 | S02 | O05 | 73.6° | 47.8° |
| N11 | C17 | N12 | O07 | 179.5° | 180.0° |
| N11 | C17 | N12 | C18 | 179.8° | 180.0° |
| N11 | C17 | N12 | H15 | 0.2° | 0.0° |
| O05 | S02 | N11 | H14 | 106.4° | 132.2° |
| C17 | N12 | C18 | H15 | 180.0° | 180.0° |
| C17 | N12 | C18 | N13 | 40.0° | 180.0° |
| N12 | C17 | N11 | H14 | 0.4° | 5.0° |
| C18 | N12 | C17 | O07 | 0.3° | 0.0° |
| N12 | C18 | N13 | C19 | 180.0° | 180.0° |
| O07 | C17 | N11 | H14 | 179.9° | 174.9° |
| O07 | C17 | N12 | H15 | 179.7° | 180.0° |
| C18 | N13 | C19 | C21 | 0.3° | 0.0° |
| C18 | N13 | C19 | O08 | 179.8° | 180.0° |
| N13 | C18 | N12 | H15 | 140.0° | 0.0° |
| C21 | C19 | N13 | O08 | 179.9° | 180.0° |
| C21 | C19 | O08 | C22 | 21.2° | 180.0° |
| N13 | C19 | O08 | C22 | 158.7° | 0.0° |
| N13 | C19 | C21 | H7 | 179.9° | 179.8° |
| O08 | C19 | C21 | H7 | 0.0° | 0.2° |
| C19 | O08 | C22 | H8 | 180.0° | 59.9° |
| C19 | O08 | C22 | H9 | 60.0° | 60.0° |
| C19 | O08 | C22 | H10 | 60.0° | 180.0° |
| O08 | C22 | H8 | H9 | 120.0° | 119.9° |
| O08 | C22 | H8 | H10 | 120.0° | 120.1° |
| O08 | C22 | H9 | H10 | 120.0° | 120.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C16 | H5 | H6 | 120.0° | 120.1° |
| H8 | C22 | H9 | H10 | 119.9° | 120.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
