RWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | N27 | sing | 1.33Å | 1.37Å | Aromatic |
| C28 | N29 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | CL3 | sing | 1.74Å | 1.69Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | BR3 | sing | 1.89Å | 1.91Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C26 | sing | 1.48Å | 1.48Å | |
| C20 | N19 | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.43Å | |
| C5 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C23 | sing | 1.42Å | 1.44Å | |
| C21 | S22 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | N6 | sing | 1.36Å | 1.37Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | N30 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | N19 | doub | 1.30Å | 1.32Å | Aromatic |
| C18 | N13 | sing | 1.38Å | 1.37Å | |
| C18 | S22 | sing | 1.71Å | 1.72Å | Aromatic |
| C7 | N9 | sing | 1.35Å | 1.37Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| C23 | O24 | doub | 1.22Å | 1.23Å | |
| C23 | O25 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C10 | C15 | sing | 1.53Å | 1.52Å | |
| C10 | N9 | sing | 1.47Å | 1.44Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| C31 | N30 | sing | 1.46Å | 1.45Å | |
| C17 | O16 | sing | 1.43Å | 1.43Å | |
| N29 | N30 | sing | 1.40Å | 1.34Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C28 | N29 | 115.5° | 109.2° |
| C28 | N27 | C26 | 102.6° | 109.8° |
| N27 | C28 | H28 | 122.2° | 125.4° |
| C28 | N29 | N30 | 101.4° | 107.0° |
| N29 | C28 | H28 | 122.2° | 125.4° |
| C4 | C3 | C2 | 108.3° | 107.8° |
| C4 | C3 | CL3 | 124.9° | 126.1° |
| C3 | C4 | C5 | 107.8° | 107.1° |
| C3 | C4 | BR3 | 120.5° | 126.4° |
| C2 | C3 | CL3 | 126.8° | 126.1° |
| C3 | C2 | C1 | 130.4° | 125.5° |
| C3 | C2 | N6 | 106.2° | 108.9° |
| C5 | C4 | BR3 | 131.7° | 126.5° |
| C4 | C5 | C7 | 133.8° | 126.3° |
| C4 | C5 | N6 | 105.9° | 107.5° |
| C21 | C20 | C26 | 125.9° | 123.3° |
| C21 | C20 | N19 | 115.7° | 113.5° |
| C20 | C21 | C23 | 132.4° | 126.1° |
| C20 | C21 | S22 | 107.9° | 107.7° |
| C26 | C20 | N19 | 118.4° | 123.2° |
| C20 | C26 | N27 | 122.8° | 126.1° |
| C20 | C26 | N30 | 127.7° | 126.1° |
| C20 | N19 | C18 | 112.5° | 117.2° |
| C7 | C5 | N6 | 120.2° | 126.2° |
| C5 | C7 | N9 | 117.2° | 120.0° |
| C5 | C7 | O8 | 119.6° | 120.0° |
| C5 | N6 | C2 | 111.9° | 108.6° |
| C5 | N6 | H6 | 124.1° | 125.6° |
| C23 | C21 | S22 | 119.7° | 126.1° |
| C21 | C23 | O24 | 125.9° | 120.0° |
| C21 | C23 | O25 | 110.8° | 120.0° |
| C21 | S22 | C18 | 91.8° | 90.6° |
| C1 | C2 | N6 | 123.4° | 125.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C2 | N6 | H6 | 124.1° | 125.7° |
| N27 | C26 | N30 | 109.5° | 107.7° |
| C26 | N30 | C31 | 129.6° | 126.8° |
| C26 | N30 | N29 | 111.0° | 106.2° |
| N19 | C18 | N13 | 124.5° | 124.5° |
| N19 | C18 | S22 | 112.1° | 110.9° |
| N13 | C18 | S22 | 123.3° | 124.5° |
| C18 | N13 | C12 | 117.0° | 111.0° |
| C18 | N13 | C14 | 116.3° | 111.0° |
| N9 | C7 | O8 | 123.2° | 120.0° |
| C7 | N9 | C10 | 122.3° | 120.0° |
| C7 | N9 | H9 | 118.8° | 120.0° |
| O24 | C23 | O25 | 123.3° | 120.0° |
| C23 | O25 | H25 | 109.5° | 114.0° |
| C12 | C11 | C10 | 112.5° | 109.3° |
| C11 | C12 | N13 | 109.0° | 109.5° |
| C12 | C11 | H111 | 108.7° | 109.5° |
| C12 | C11 | H112 | 108.7° | 109.6° |
| C11 | C12 | H121 | 109.6° | 109.5° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C11 | C10 | C15 | 113.3° | 109.1° |
| C11 | C10 | N9 | 111.4° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.5° |
| C10 | C11 | H112 | 108.7° | 109.5° |
| C11 | C10 | H10 | 106.5° | 109.6° |
| C12 | N13 | C14 | 112.2° | 111.2° |
| N13 | C12 | H121 | 109.6° | 109.4° |
| N13 | C12 | H122 | 109.6° | 109.4° |
| C15 | C14 | N13 | 108.6° | 109.5° |
| C14 | C15 | C10 | 110.3° | 109.3° |
| C14 | C15 | O16 | 108.3° | 109.5° |
| C15 | C14 | H141 | 109.7° | 109.5° |
| C15 | C14 | H142 | 109.7° | 109.5° |
| C14 | C15 | H15 | 109.2° | 109.5° |
| N13 | C14 | H141 | 109.7° | 109.4° |
| N13 | C14 | H142 | 109.7° | 109.4° |
| C15 | C10 | N9 | 111.5° | 109.5° |
| C10 | C15 | O16 | 109.3° | 109.5° |
| C15 | C10 | H10 | 106.4° | 109.6° |
| C10 | C15 | H15 | 109.2° | 109.5° |
| C10 | N9 | H9 | 118.9° | 120.1° |
| N9 | C10 | H10 | 107.4° | 109.6° |
| C15 | O16 | C17 | 109.5° | 114.0° |
| O16 | C15 | H15 | 110.5° | 109.5° |
| C31 | N30 | N29 | 119.4° | 126.9° |
| N30 | C31 | H311 | 109.5° | 109.5° |
| N30 | C31 | H312 | 109.5° | 109.5° |
| N30 | C31 | H313 | 109.5° | 109.5° |
| O16 | C17 | H171 | 109.5° | 109.5° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.4° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C28 | N29 | H28 | 180.0° | 179.7° |
| C28 | N27 | C26 | C20 | 179.1° | 180.0° |
| C28 | N27 | C26 | N30 | 0.4° | 0.0° |
| N27 | C28 | N29 | N30 | 0.0° | 0.0° |
| N29 | C28 | N27 | C26 | 0.3° | 0.0° |
| C28 | N29 | N30 | C26 | 0.2° | 0.0° |
| C28 | N29 | N30 | C31 | 179.5° | 180.0° |
| C4 | C3 | C2 | CL3 | 178.3° | 179.8° |
| C3 | C4 | C5 | BR3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C7 | 178.8° | 180.0° |
| C3 | C4 | C5 | N6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | N6 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | BR3 | 180.0° | 180.0° |
| C3 | C2 | N6 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | N6 | 179.9° | 179.9° |
| C3 | C2 | N6 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11C | 90.1° | 90.1° |
| C3 | C2 | C1 | H12C | 149.9° | 150.0° |
| C3 | C2 | C1 | H13C | 30.0° | 30.0° |
| CL3 | C3 | C4 | C5 | 178.2° | 179.8° |
| CL3 | C3 | C4 | BR3 | 1.7° | 0.2° |
| CL3 | C3 | C2 | C1 | 1.9° | 0.2° |
| CL3 | C3 | C2 | N6 | 178.2° | 179.8° |
| C4 | C5 | C7 | N6 | 178.8° | 180.0° |
| C4 | C5 | N6 | C2 | 0.0° | 0.0° |
| C4 | C5 | C7 | N9 | 13.6° | 180.0° |
| C4 | C5 | C7 | O8 | 166.1° | 0.0° |
| C4 | C5 | N6 | H6 | 179.9° | 179.9° |
| BR3 | C4 | C5 | C7 | 1.1° | 0.0° |
| BR3 | C4 | C5 | N6 | 180.0° | 180.0° |
| C21 | C20 | C26 | N19 | 179.7° | 179.6° |
| C20 | C21 | C23 | S22 | 179.0° | 179.9° |
| C21 | C20 | C26 | N27 | 118.1° | 6.3° |
| C21 | C20 | C26 | N30 | 63.5° | 173.7° |
| C21 | C20 | N19 | C18 | 0.1° | 0.1° |
| C20 | C21 | S22 | C18 | 0.3° | 0.3° |
| C20 | C21 | C23 | O24 | 146.9° | 6.1° |
| C20 | C21 | C23 | O25 | 33.2° | 173.9° |
| C26 | C20 | C21 | C23 | 0.5° | 0.2° |
| C26 | C20 | C21 | S22 | 179.5° | 179.9° |
| C20 | C26 | N27 | N30 | 178.7° | 180.0° |
| C26 | C20 | N19 | C18 | 179.8° | 179.7° |
| C20 | C26 | N30 | C31 | 0.6° | 0.0° |
| C20 | C26 | N30 | N29 | 179.1° | 180.0° |
| N19 | C20 | C21 | C23 | 179.2° | 179.8° |
| N19 | C20 | C21 | S22 | 0.2° | 0.3° |
| N19 | C20 | C26 | N27 | 62.3° | 174.1° |
| N19 | C20 | C26 | N30 | 116.2° | 5.9° |
| C20 | N19 | C18 | N13 | 178.6° | 180.0° |
| C20 | N19 | C18 | S22 | 0.3° | 0.2° |
| C7 | C5 | N6 | C2 | 179.0° | 180.0° |
| C5 | C7 | N9 | O8 | 179.7° | 180.0° |
| C5 | C7 | N9 | C10 | 175.3° | 180.0° |
| C7 | C5 | N6 | H6 | 1.0° | 0.1° |
| C5 | C7 | N9 | H9 | 4.7° | 0.0° |
| C5 | N6 | C2 | C1 | 179.8° | 180.0° |
| C5 | N6 | C2 | H6 | 180.0° | 179.9° |
| N6 | C5 | C7 | N9 | 167.7° | 0.0° |
| N6 | C5 | C7 | O8 | 12.6° | 180.0° |
| C23 | C21 | S22 | C18 | 179.5° | 179.7° |
| C21 | C23 | O24 | O25 | 179.9° | 180.0° |
| C21 | C23 | O25 | H25 | 179.9° | 180.0° |
| C21 | S22 | C18 | N19 | 0.3° | 0.3° |
| C21 | S22 | C18 | N13 | 178.7° | 179.9° |
| S22 | C21 | C23 | O24 | 32.0° | 173.8° |
| S22 | C21 | C23 | O25 | 147.8° | 6.2° |
| C1 | C2 | N6 | H6 | 0.1° | 0.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| N6 | C2 | C1 | H11C | 90.1° | 90.0° |
| N6 | C2 | C1 | H12C | 30.0° | 29.9° |
| N6 | C2 | C1 | H13C | 149.9° | 149.9° |
| N27 | C26 | N30 | C31 | 179.2° | 180.0° |
| N27 | C26 | N30 | N29 | 0.4° | 0.0° |
| C26 | N27 | C28 | H28 | 179.7° | 179.7° |
| C26 | N30 | C31 | N29 | 179.6° | 180.0° |
| C26 | N30 | C31 | H311 | 179.6° | 90.1° |
| C26 | N30 | C31 | H312 | 59.6° | 150.0° |
| C26 | N30 | C31 | H313 | 60.4° | 30.0° |
| N19 | C18 | N13 | S22 | 178.2° | 179.8° |
| N19 | C18 | N13 | C12 | 156.2° | 56.1° |
| N19 | C18 | N13 | C14 | 19.7° | 179.7° |
| C18 | N13 | C12 | C11 | 158.6° | 174.1° |
| C18 | N13 | C12 | C14 | 138.2° | 124.1° |
| C18 | N13 | C14 | C15 | 155.7° | 174.1° |
| C18 | N13 | C12 | H121 | 38.6° | 54.1° |
| C18 | N13 | C12 | H122 | 81.5° | 65.8° |
| C18 | N13 | C14 | H141 | 84.4° | 65.8° |
| C18 | N13 | C14 | H142 | 35.9° | 54.1° |
| S22 | C18 | N13 | C12 | 25.7° | 123.7° |
| S22 | C18 | N13 | C14 | 162.2° | 0.5° |
| C7 | N9 | C10 | C11 | 74.9° | 85.1° |
| C7 | N9 | C10 | C15 | 157.5° | 155.3° |
| C7 | N9 | C10 | H9 | 180.0° | 180.0° |
| C7 | N9 | C10 | H10 | 41.3° | 35.2° |
| O8 | C7 | N9 | C10 | 4.4° | 0.0° |
| O8 | C7 | N9 | H9 | 175.6° | 180.0° |
| O24 | C23 | O25 | H25 | 0.0° | 0.0° |
| C12 | C11 | C10 | H111 | 120.5° | 119.9° |
| C12 | C11 | C10 | H112 | 120.4° | 120.0° |
| C11 | C12 | N13 | H121 | 120.0° | 120.0° |
| C11 | C12 | N13 | H122 | 119.9° | 120.1° |
| C11 | C12 | N13 | C14 | 63.2° | 61.7° |
| C12 | C11 | C10 | C15 | 46.8° | 57.7° |
| C12 | C11 | C10 | N9 | 173.4° | 177.6° |
| C12 | C11 | H111 | H112 | 118.6° | 120.1° |
| C11 | C12 | H121 | H122 | 120.2° | 120.1° |
| C12 | C11 | C10 | H10 | 69.8° | 62.2° |
| C10 | C11 | C12 | N13 | 52.3° | 59.2° |
| C11 | C10 | C15 | C14 | 48.3° | 57.7° |
| C11 | C10 | C15 | N9 | 126.6° | 119.8° |
| C11 | C10 | C15 | H10 | 116.7° | 120.0° |
| C11 | C10 | N9 | H10 | 116.2° | 120.2° |
| C11 | C10 | C15 | O16 | 70.6° | 62.3° |
| C11 | C10 | N9 | H9 | 105.1° | 95.0° |
| C10 | C11 | H111 | H112 | 118.6° | 120.1° |
| C10 | C11 | C12 | H121 | 172.3° | 179.2° |
| C10 | C11 | C12 | H122 | 67.6° | 60.8° |
| C11 | C10 | C15 | H15 | 168.4° | 177.6° |
| C12 | N13 | C14 | C15 | 65.7° | 61.7° |
| N13 | C12 | C11 | H111 | 172.8° | 179.1° |
| N13 | C12 | C11 | H112 | 68.1° | 60.8° |
| N13 | C12 | H121 | H122 | 120.2° | 119.9° |
| C12 | N13 | C14 | H141 | 54.1° | 58.3° |
| C12 | N13 | C14 | H142 | 174.4° | 178.2° |
| C15 | C14 | N13 | H141 | 119.9° | 120.0° |
| C15 | C14 | N13 | H142 | 119.9° | 120.0° |
| C14 | C15 | C10 | O16 | 118.9° | 120.0° |
| C14 | C15 | C10 | H15 | 120.1° | 119.9° |
| C14 | C15 | C10 | N9 | 174.9° | 177.6° |
| C14 | C15 | O16 | H15 | 119.6° | 120.1° |
| C14 | C15 | O16 | C17 | 119.9° | 90.0° |
| C14 | C15 | C10 | H10 | 68.3° | 62.3° |
| C15 | C14 | H141 | H142 | 120.4° | 120.0° |
| N13 | C14 | C15 | C10 | 56.1° | 59.2° |
| N13 | C14 | C15 | O16 | 63.4° | 60.7° |
| C14 | N13 | C12 | H121 | 176.9° | 178.3° |
| C14 | N13 | C12 | H122 | 56.7° | 58.3° |
| N13 | C14 | H141 | H142 | 120.4° | 119.9° |
| N13 | C14 | C15 | H15 | 176.1° | 179.1° |
| C15 | C10 | N9 | H10 | 116.2° | 120.2° |
| C10 | C15 | O16 | H15 | 120.2° | 120.1° |
| C10 | C15 | O16 | C17 | 119.9° | 150.2° |
| C15 | C10 | N9 | H9 | 22.5° | 24.6° |
| C15 | C10 | C11 | H111 | 167.3° | 177.6° |
| C15 | C10 | C11 | H112 | 73.6° | 62.3° |
| C10 | C15 | C14 | H141 | 63.8° | 60.8° |
| C10 | C15 | C14 | H142 | 176.0° | 179.2° |
| N9 | C10 | C15 | O16 | 56.0° | 57.6° |
| N9 | C10 | C11 | H111 | 66.1° | 62.6° |
| N9 | C10 | C11 | H112 | 53.0° | 57.5° |
| N9 | C10 | C15 | H15 | 65.0° | 62.5° |
| O16 | C15 | C10 | H10 | 172.8° | 177.8° |
| O16 | C15 | C14 | H141 | 176.7° | 179.3° |
| O16 | C15 | C14 | H142 | 56.5° | 59.2° |
| C15 | O16 | C17 | H171 | 180.0° | 60.0° |
| C15 | O16 | C17 | H172 | 60.0° | 60.0° |
| C15 | O16 | C17 | H173 | 60.0° | 180.0° |
| N30 | C31 | H311 | H312 | 120.0° | 120.0° |
| N30 | C31 | H311 | H313 | 120.0° | 120.1° |
| N30 | C31 | H312 | H313 | 120.0° | 120.1° |
| C17 | O16 | C15 | H15 | 0.3° | 30.1° |
| O16 | C17 | H171 | H172 | 120.0° | 120.0° |
| O16 | C17 | H171 | H173 | 120.0° | 120.0° |
| O16 | C17 | H172 | H173 | 120.0° | 120.0° |
| N30 | N29 | C28 | H28 | 180.0° | 179.7° |
| N29 | N30 | C31 | H311 | 0.0° | 89.9° |
| N29 | N30 | C31 | H312 | 120.0° | 30.0° |
| N29 | N30 | C31 | H313 | 120.0° | 150.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H9 | N9 | C10 | H10 | 138.6° | 144.8° |
| H111 | C11 | C12 | H121 | 67.3° | 60.9° |
| H111 | C11 | C12 | H122 | 52.9° | 59.1° |
| H111 | C11 | C10 | H10 | 50.7° | 57.7° |
| H112 | C11 | C12 | H121 | 51.9° | 59.2° |
| H112 | C11 | C12 | H122 | 172.0° | 179.2° |
| H112 | C11 | C10 | H10 | 169.8° | 177.8° |
| H10 | C10 | C15 | H15 | 51.7° | 57.7° |
| H141 | C14 | C15 | H15 | 56.3° | 59.1° |
| H142 | C14 | C15 | H15 | 64.0° | 60.9° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
