MRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.22Å | 1.26Å | |
| C18 | N20 | sing | 1.35Å | 1.43Å | |
| C18 | C8 | sing | 1.47Å | 1.42Å | |
| N9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N9 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C2 | sing | 1.42Å | 1.46Å | Aromatic |
| C7 | S10 | sing | 1.76Å | 1.74Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| O16 | S10 | doub | 1.42Å | 1.51Å | |
| C6 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | BR | sing | 1.89Å | 1.89Å | |
| S10 | O17 | doub | 1.42Å | 1.42Å | |
| S10 | N11 | sing | 1.66Å | 1.80Å | |
| N11 | C15 | sing | 1.47Å | 1.50Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.54Å | 1.51Å | |
| C12 | C13 | sing | 1.55Å | 1.50Å | |
| C14 | C13 | sing | 1.55Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | N20 | 116.0° | 120.0° |
| O19 | C18 | C8 | 116.1° | 120.0° |
| N20 | C18 | C8 | 128.0° | 120.0° |
| C18 | N20 | H201 | 109.6° | 120.0° |
| C18 | N20 | H202 | 125.2° | 120.0° |
| C18 | C8 | N9 | 115.6° | 125.4° |
| C18 | C8 | C7 | 139.2° | 125.4° |
| C8 | N9 | C3 | 113.5° | 108.8° |
| N9 | C8 | C7 | 105.2° | 109.2° |
| C8 | N9 | HN9 | 123.3° | 125.7° |
| N9 | C3 | C4 | 131.4° | 133.2° |
| N9 | C3 | C2 | 106.0° | 107.4° |
| C3 | N9 | HN9 | 123.2° | 125.6° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| C4 | C3 | C2 | 122.6° | 119.4° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.6° |
| C4 | C5 | H5 | 120.2° | 119.7° |
| C5 | C4 | H4 | 120.8° | 120.1° |
| C8 | C7 | C2 | 108.7° | 107.7° |
| C8 | C7 | S10 | 128.8° | 126.1° |
| C3 | C2 | C7 | 106.6° | 107.0° |
| C3 | C2 | C1 | 118.2° | 119.7° |
| C5 | C6 | C1 | 121.4° | 120.6° |
| C5 | C6 | BR | 118.2° | 119.7° |
| C6 | C5 | H5 | 120.3° | 119.7° |
| C2 | C7 | S10 | 122.5° | 126.2° |
| C7 | C2 | C1 | 135.1° | 133.3° |
| C7 | S10 | O16 | 108.3° | 106.4° |
| C7 | S10 | O17 | 103.5° | 106.4° |
| C7 | S10 | N11 | 109.3° | 107.2° |
| C2 | C1 | C6 | 119.7° | 119.9° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| O16 | S10 | O17 | 129.9° | 123.2° |
| O16 | S10 | N11 | 103.5° | 106.4° |
| C1 | C6 | BR | 120.4° | 119.7° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| O17 | S10 | N11 | 101.1° | 106.4° |
| S10 | N11 | C15 | 123.6° | 125.6° |
| S10 | N11 | C12 | 122.2° | 125.7° |
| C15 | N11 | C12 | 103.6° | 108.7° |
| N11 | C15 | C14 | 109.9° | 107.3° |
| N11 | C15 | H151 | 109.3° | 109.9° |
| N11 | C15 | H152 | 109.2° | 109.9° |
| N11 | C12 | C13 | 100.8° | 104.7° |
| N11 | C12 | H121 | 112.5° | 110.4° |
| N11 | C12 | H122 | 114.3° | 110.4° |
| C15 | C14 | C13 | 99.6° | 102.9° |
| C14 | C15 | H151 | 109.3° | 109.9° |
| C14 | C15 | H152 | 109.2° | 109.9° |
| C15 | C14 | H141 | 112.9° | 110.7° |
| C15 | C14 | H142 | 115.0° | 110.7° |
| C12 | C13 | C14 | 105.3° | 101.5° |
| C12 | C13 | H131 | 110.8° | 111.2° |
| C12 | C13 | H132 | 111.8° | 110.9° |
| C13 | C12 | H121 | 112.5° | 110.5° |
| C13 | C12 | H122 | 114.3° | 110.4° |
| C13 | C14 | H141 | 112.9° | 110.7° |
| C13 | C14 | H142 | 114.9° | 110.7° |
| C14 | C13 | H131 | 110.9° | 110.9° |
| C14 | C13 | H132 | 111.8° | 111.0° |
| H201 | N20 | H202 | 125.2° | 120.0° |
| H151 | C15 | H152 | 109.8° | 110.0° |
| H141 | C14 | H142 | 102.2° | 110.8° |
| H131 | C13 | H132 | 106.3° | 110.9° |
| H121 | C12 | H122 | 103.0° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | N20 | C8 | 178.2° | 179.9° |
| O19 | C18 | C8 | N9 | 1.0° | 174.1° |
| O19 | C18 | C8 | C7 | 177.6° | 5.8° |
| O19 | C18 | N20 | H201 | 180.0° | 179.9° |
| O19 | C18 | N20 | H202 | 0.0° | 0.1° |
| N20 | C18 | C8 | N9 | 179.2° | 5.9° |
| N20 | C18 | C8 | C7 | 0.6° | 174.1° |
| C18 | N20 | H201 | H202 | 180.0° | 179.9° |
| C18 | C8 | N9 | C7 | 179.1° | 179.9° |
| C18 | C8 | N9 | C3 | 177.6° | 180.0° |
| C18 | C8 | C7 | C2 | 177.4° | 179.7° |
| C18 | C8 | C7 | S10 | 0.9° | 0.1° |
| C18 | C8 | N9 | HN9 | 2.4° | 0.1° |
| C8 | C18 | N20 | H201 | 1.8° | 0.1° |
| C8 | C18 | N20 | H202 | 178.2° | 180.0° |
| C8 | N9 | C3 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C3 | C4 | 179.2° | 180.0° |
| C8 | N9 | C3 | C2 | 1.1° | 0.3° |
| N9 | C8 | C7 | C2 | 1.3° | 0.2° |
| N9 | C8 | C7 | S10 | 179.6° | 180.0° |
| N9 | C3 | C4 | C2 | 179.6° | 179.7° |
| N9 | C3 | C4 | C5 | 178.6° | 180.0° |
| C3 | N9 | C8 | C7 | 1.5° | 0.0° |
| N9 | C3 | C2 | C7 | 0.3° | 0.4° |
| N9 | C3 | C2 | C1 | 179.6° | 179.7° |
| N9 | C3 | C4 | H4 | 1.4° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 2.1° | 0.1° |
| C4 | C3 | C2 | C7 | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.7° | 0.5° |
| C3 | C4 | C5 | H5 | 177.9° | 179.9° |
| C4 | C3 | N9 | HN9 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.0° |
| C4 | C5 | C6 | BR | 176.7° | 179.7° |
| C8 | C7 | C2 | C3 | 0.6° | 0.4° |
| C8 | C7 | C2 | S10 | 178.5° | 179.8° |
| C8 | C7 | C2 | C1 | 178.5° | 179.5° |
| C8 | C7 | S10 | O16 | 12.3° | 164.6° |
| C8 | C7 | S10 | O17 | 153.0° | 31.7° |
| C8 | C7 | S10 | N11 | 99.9° | 81.9° |
| C7 | C8 | N9 | HN9 | 178.5° | 180.0° |
| C3 | C2 | C7 | C1 | 179.2° | 179.1° |
| C3 | C2 | C7 | S10 | 179.1° | 179.8° |
| C3 | C2 | C1 | C6 | 0.1° | 0.6° |
| C3 | C2 | C1 | H1 | 179.9° | 179.5° |
| C2 | C3 | C4 | H4 | 178.2° | 180.0° |
| C2 | C3 | N9 | HN9 | 178.9° | 179.8° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | BR | 178.0° | 179.7° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 177.9° | 179.7° |
| C2 | C7 | S10 | O16 | 169.6° | 15.6° |
| C7 | C2 | C1 | C6 | 179.0° | 179.6° |
| C2 | C7 | S10 | O17 | 28.8° | 148.6° |
| C2 | C7 | S10 | N11 | 78.3° | 97.9° |
| C7 | C2 | C1 | H1 | 1.0° | 0.4° |
| S10 | C7 | C2 | C1 | 0.1° | 0.7° |
| C7 | S10 | O16 | O17 | 126.7° | 123.0° |
| C7 | S10 | O16 | N11 | 115.9° | 114.1° |
| C7 | S10 | O17 | N11 | 113.1° | 114.1° |
| C7 | S10 | N11 | C15 | 73.7° | 90.0° |
| C7 | S10 | N11 | C12 | 65.0° | 90.3° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | BR | 177.8° | 180.0° |
| O16 | S10 | O17 | N11 | 118.4° | 123.0° |
| O16 | S10 | N11 | C15 | 41.5° | 23.5° |
| O16 | S10 | N11 | C12 | 179.7° | 156.2° |
| C1 | C6 | C5 | H5 | 178.6° | 179.9° |
| BR | C6 | C1 | H1 | 2.3° | 0.0° |
| BR | C6 | C5 | H5 | 3.3° | 0.2° |
| O17 | S10 | N11 | C15 | 177.5° | 156.5° |
| O17 | S10 | N11 | C12 | 43.7° | 23.2° |
| S10 | N11 | C15 | C12 | 144.9° | 179.7° |
| S10 | N11 | C15 | C14 | 164.7° | 179.0° |
| S10 | N11 | C12 | C13 | 175.0° | 155.8° |
| S10 | N11 | C15 | H151 | 75.3° | 59.5° |
| S10 | N11 | C15 | H152 | 44.8° | 61.6° |
| S10 | N11 | C12 | H121 | 65.0° | 85.2° |
| S10 | N11 | C12 | H122 | 52.0° | 37.0° |
| N11 | C15 | C14 | H151 | 120.0° | 119.4° |
| N11 | C15 | C14 | H152 | 119.8° | 119.4° |
| C15 | N11 | C12 | C13 | 39.4° | 24.4° |
| N11 | C15 | C14 | C13 | 8.1° | 22.2° |
| N11 | C15 | H151 | H152 | 119.8° | 121.1° |
| N11 | C15 | C14 | H141 | 128.0° | 140.6° |
| N11 | C15 | C14 | H142 | 115.3° | 96.1° |
| C15 | N11 | C12 | H121 | 80.6° | 94.5° |
| C15 | N11 | C12 | H122 | 162.4° | 143.2° |
| C12 | N11 | C15 | C14 | 19.7° | 1.3° |
| N11 | C12 | C13 | H121 | 120.0° | 118.9° |
| N11 | C12 | C13 | H122 | 123.0° | 118.8° |
| N11 | C12 | C13 | C14 | 46.3° | 37.3° |
| C12 | N11 | C15 | H151 | 139.7° | 120.7° |
| C12 | N11 | C15 | H152 | 100.1° | 118.1° |
| N11 | C12 | C13 | H131 | 166.3° | 80.8° |
| N11 | C12 | C13 | H132 | 75.2° | 155.3° |
| N11 | C12 | H121 | H122 | 123.5° | 122.3° |
| C15 | C14 | C13 | C12 | 33.0° | 35.6° |
| C15 | C14 | C13 | H141 | 120.0° | 118.4° |
| C15 | C14 | C13 | H142 | 123.4° | 118.3° |
| C14 | C15 | H151 | H152 | 119.8° | 121.1° |
| C15 | C14 | H141 | H142 | 124.0° | 123.2° |
| C15 | C14 | C13 | H131 | 153.0° | 82.6° |
| C15 | C14 | C13 | H132 | 88.5° | 153.6° |
| C12 | C13 | C14 | H131 | 120.0° | 118.2° |
| C12 | C13 | C14 | H132 | 121.6° | 118.0° |
| C12 | C13 | C14 | H141 | 153.0° | 154.0° |
| C12 | C13 | C14 | H142 | 90.3° | 82.7° |
| C12 | C13 | H131 | H132 | 121.7° | 124.0° |
| C13 | C12 | H121 | H122 | 123.5° | 122.4° |
| C13 | C14 | C15 | H151 | 111.9° | 97.3° |
| C13 | C14 | C15 | H152 | 127.9° | 141.6° |
| C13 | C14 | H141 | H142 | 124.0° | 123.3° |
| C14 | C13 | H131 | H132 | 121.7° | 123.8° |
| C14 | C13 | C12 | H121 | 73.7° | 81.6° |
| C14 | C13 | C12 | H122 | 169.4° | 156.1° |
| H5 | C5 | C4 | H4 | 2.1° | 0.2° |
| H151 | C15 | C14 | H141 | 8.1° | 21.1° |
| H151 | C15 | C14 | H142 | 124.7° | 144.4° |
| H152 | C15 | C14 | H141 | 112.1° | 100.0° |
| H152 | C15 | C14 | H142 | 4.5° | 23.3° |
| H141 | C14 | C13 | H131 | 87.0° | 35.8° |
| H141 | C14 | C13 | H132 | 31.5° | 88.0° |
| H142 | C14 | C13 | H131 | 29.6° | 159.1° |
| H142 | C14 | C13 | H132 | 148.1° | 35.3° |
| H131 | C13 | C12 | H121 | 46.3° | 160.4° |
| H131 | C13 | C12 | H122 | 70.6° | 38.0° |
| H132 | C13 | C12 | H121 | 164.7° | 36.4° |
| H132 | C13 | C12 | H122 | 47.8° | 85.9° |
