3RM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.52Å | |
| N1 | C9 | sing | 1.47Å | 1.52Å | |
| N1 | C12 | sing | 1.47Å | 1.52Å | |
| O1 | C6 | sing | 1.36Å | 1.36Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| BR1 | C3 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | C13 | sing | 1.39Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| N3 | C13 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C13 | sing | 1.37Å | 1.32Å | Aromatic |
| N5 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| N6 | C14 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C1 | C6 | O1 | 124.4° | 120.0° |
| C1 | C6 | C5 | 120.4° | 119.9° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C8 | N1 | C9 | 112.9° | 111.0° |
| C8 | N1 | C12 | 108.0° | 111.0° |
| N1 | C8 | C7 | 112.2° | 109.5° |
| N1 | C8 | H8 | 108.6° | 109.5° |
| N1 | C8 | H8A | 108.6° | 109.5° |
| C9 | N1 | C12 | 110.7° | 110.9° |
| N1 | C9 | C10 | 108.6° | 109.4° |
| N1 | C9 | H9 | 109.8° | 109.4° |
| N1 | C9 | H9A | 109.8° | 109.5° |
| N1 | C12 | C11 | 110.7° | 109.4° |
| N1 | C12 | H12 | 109.1° | 109.5° |
| N1 | C12 | H12A | 109.1° | 109.6° |
| C6 | O1 | C7 | 114.9° | 117.0° |
| O1 | C6 | C5 | 115.2° | 120.0° |
| O1 | C7 | C8 | 107.0° | 109.4° |
| O1 | C7 | H7 | 110.3° | 109.5° |
| O1 | C7 | H7A | 110.3° | 109.4° |
| BR1 | C3 | C2 | 117.6° | 120.0° |
| BR1 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C10 | N2 | C11 | 115.5° | 110.9° |
| C10 | N2 | C13 | 114.1° | 111.0° |
| N2 | C10 | C9 | 111.2° | 109.3° |
| N2 | C10 | H10 | 108.9° | 109.5° |
| N2 | C10 | H10A | 108.9° | 109.5° |
| C11 | N2 | C13 | 121.3° | 111.0° |
| N2 | C11 | C12 | 110.6° | 109.4° |
| N2 | C11 | H11 | 109.1° | 109.5° |
| N2 | C11 | H11A | 109.1° | 109.5° |
| N2 | C13 | N3 | 123.4° | 126.0° |
| N2 | C13 | N5 | 129.0° | 126.0° |
| C3 | C4 | C5 | 119.4° | 120.1° |
| C3 | C4 | H4 | 120.3° | 119.9° |
| N4 | N3 | C13 | 111.3° | 108.0° |
| N3 | N4 | C14 | 102.8° | 108.0° |
| N3 | C13 | N5 | 107.6° | 108.0° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| N4 | C14 | N5 | 113.1° | 108.0° |
| N4 | C14 | N6 | 127.7° | 126.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C13 | N5 | C14 | 105.2° | 108.0° |
| C13 | N5 | HN5 | 127.4° | 126.0° |
| N5 | C14 | N6 | 119.2° | 126.0° |
| C14 | N5 | HN5 | 127.4° | 126.0° |
| C14 | N6 | HN6 | 109.5° | 120.0° |
| C14 | N6 | HN6A | 109.5° | 120.0° |
| C8 | C7 | H7 | 110.3° | 109.5° |
| C8 | C7 | H7A | 110.3° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C7 | C8 | H8A | 108.6° | 109.4° |
| C10 | C9 | H9 | 109.8° | 109.5° |
| C10 | C9 | H9A | 109.8° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C9 | C10 | H10A | 108.9° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H11A | 109.1° | 109.5° |
| C11 | C12 | H12 | 109.1° | 109.4° |
| C11 | C12 | H12A | 109.1° | 109.4° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
| H7 | C7 | H7A | 108.6° | 109.5° |
| H8 | C8 | H8A | 110.4° | 109.4° |
| H9 | C9 | H9A | 109.2° | 109.5° |
| H10 | C10 | H10A | 110.0° | 109.5° |
| H11 | C11 | H11A | 109.8° | 109.5° |
| H12 | C12 | H12A | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | O1 | 179.5° | 180.0° |
| C1 | C2 | C3 | BR1 | 179.2° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C1 | C6 | O1 | C5 | 178.8° | 180.0° |
| C1 | C6 | O1 | C7 | 54.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C8 | N1 | C9 | C12 | 121.2° | 123.9° |
| N1 | C8 | C7 | O1 | 44.2° | 64.8° |
| N1 | C8 | C7 | H8 | 120.0° | 120.1° |
| N1 | C8 | C7 | H8A | 120.0° | 120.0° |
| C8 | N1 | C9 | C10 | 179.7° | 176.8° |
| C8 | N1 | C12 | C11 | 178.1° | 176.8° |
| N1 | C8 | C7 | H7 | 75.8° | 55.2° |
| N1 | C8 | C7 | H7A | 164.2° | 175.3° |
| N1 | C8 | H8 | H8A | 118.9° | 120.0° |
| C8 | N1 | C9 | H9 | 59.7° | 56.8° |
| C8 | N1 | C9 | H9A | 60.3° | 63.2° |
| C8 | N1 | C12 | H12 | 61.9° | 63.3° |
| C8 | N1 | C12 | H12A | 58.1° | 56.8° |
| N1 | C9 | C10 | N2 | 56.3° | 58.4° |
| C9 | N1 | C8 | C7 | 67.9° | 75.7° |
| N1 | C9 | C10 | H9 | 120.0° | 119.9° |
| N1 | C9 | C10 | H9A | 120.0° | 120.0° |
| C9 | N1 | C12 | C11 | 57.8° | 59.3° |
| C9 | N1 | C8 | H8 | 172.1° | 164.2° |
| C9 | N1 | C8 | H8A | 52.0° | 44.2° |
| N1 | C9 | H9 | H9A | 120.4° | 120.0° |
| N1 | C9 | C10 | H10 | 176.3° | 178.4° |
| N1 | C9 | C10 | H10A | 63.7° | 61.5° |
| C9 | N1 | C12 | H12 | 62.2° | 60.6° |
| C9 | N1 | C12 | H12A | 177.8° | 179.3° |
| N1 | C12 | C11 | N2 | 52.3° | 58.4° |
| C12 | N1 | C8 | C7 | 169.3° | 160.5° |
| C12 | N1 | C9 | C10 | 59.1° | 59.4° |
| N1 | C12 | C11 | H12 | 120.0° | 120.0° |
| N1 | C12 | C11 | H12A | 120.0° | 120.0° |
| C12 | N1 | C8 | H8 | 49.3° | 40.4° |
| C12 | N1 | C8 | H8A | 70.7° | 79.6° |
| C12 | N1 | C9 | H9 | 179.1° | 179.3° |
| C12 | N1 | C9 | H9A | 60.9° | 60.7° |
| N1 | C12 | C11 | H11 | 67.7° | 61.6° |
| N1 | C12 | C11 | H11A | 172.3° | 178.4° |
| N1 | C12 | H12 | H12A | 119.5° | 120.1° |
| O1 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | O1 | C7 | C8 | 172.7° | 180.0° |
| O1 | C6 | C1 | H1 | 0.5° | 0.3° |
| O1 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | O1 | C7 | H7 | 52.7° | 60.0° |
| C6 | O1 | C7 | H7A | 67.3° | 60.0° |
| C7 | O1 | C6 | C5 | 124.6° | 0.0° |
| O1 | C7 | C8 | H7 | 120.0° | 120.0° |
| O1 | C7 | C8 | H7A | 120.0° | 120.0° |
| O1 | C7 | H7 | H7A | 121.0° | 120.0° |
| O1 | C7 | C8 | H8 | 75.8° | 55.3° |
| O1 | C7 | C8 | H8A | 164.2° | 175.2° |
| BR1 | C3 | C2 | C4 | 178.7° | 180.0° |
| BR1 | C3 | C4 | C5 | 179.1° | 180.0° |
| BR1 | C3 | C2 | H2 | 0.8° | 0.0° |
| BR1 | C3 | C4 | H4 | 0.9° | 0.1° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| C10 | N2 | C11 | C13 | 145.1° | 123.9° |
| C10 | N2 | C13 | N3 | 137.3° | 0.0° |
| C10 | N2 | C13 | N5 | 41.5° | 179.9° |
| N2 | C10 | C9 | H10 | 120.0° | 119.9° |
| N2 | C10 | C9 | H10A | 120.0° | 120.0° |
| C10 | N2 | C11 | C12 | 51.9° | 59.3° |
| N2 | C10 | C9 | H9 | 176.3° | 178.3° |
| N2 | C10 | C9 | H9A | 63.7° | 61.5° |
| N2 | C10 | H10 | H10A | 119.3° | 120.0° |
| C10 | N2 | C11 | H11 | 68.1° | 60.7° |
| C10 | N2 | C11 | H11A | 171.9° | 179.3° |
| C11 | N2 | C13 | N3 | 8.3° | 123.8° |
| C11 | N2 | C13 | N5 | 173.0° | 56.1° |
| C11 | N2 | C10 | C9 | 54.7° | 59.3° |
| N2 | C11 | C12 | H11 | 120.0° | 119.9° |
| N2 | C11 | C12 | H11A | 120.0° | 120.0° |
| C11 | N2 | C10 | H10 | 174.7° | 179.3° |
| C11 | N2 | C10 | H10A | 65.3° | 60.7° |
| N2 | C11 | H11 | H11A | 119.6° | 120.0° |
| N2 | C11 | C12 | H12 | 67.7° | 61.6° |
| N2 | C11 | C12 | H12A | 172.3° | 178.4° |
| N2 | C13 | N3 | N4 | 179.6° | 180.0° |
| N2 | C13 | N3 | N5 | 179.0° | 180.0° |
| N2 | C13 | N5 | C14 | 179.0° | 180.0° |
| C13 | N2 | C10 | C9 | 157.7° | 176.8° |
| C13 | N2 | C11 | C12 | 163.0° | 176.8° |
| N2 | C13 | N5 | HN5 | 1.0° | 0.1° |
| C13 | N2 | C10 | H10 | 37.7° | 56.8° |
| C13 | N2 | C10 | H10A | 82.3° | 63.2° |
| C13 | N2 | C11 | H11 | 77.0° | 63.2° |
| C13 | N2 | C11 | H11A | 43.0° | 56.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| N4 | N3 | C13 | N5 | 0.7° | 0.0° |
| N3 | N4 | C14 | N5 | 0.8° | 0.0° |
| N3 | N4 | C14 | N6 | 180.0° | 180.0° |
| C13 | N3 | N4 | C14 | 0.9° | 0.0° |
| N3 | C13 | N5 | C14 | 0.1° | 0.0° |
| N3 | C13 | N5 | HN5 | 179.8° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C14 | N5 | C13 | 0.4° | 0.0° |
| N4 | C14 | N5 | N6 | 179.3° | 180.0° |
| N4 | C14 | N5 | HN5 | 179.6° | 179.9° |
| N4 | C14 | N6 | HN6 | 0.0° | 0.0° |
| N4 | C14 | N6 | HN6A | 120.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.2° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C13 | N5 | C14 | HN5 | 180.0° | 179.9° |
| C13 | N5 | C14 | N6 | 179.7° | 180.0° |
| N5 | C14 | N6 | HN6 | 179.2° | 180.0° |
| N5 | C14 | N6 | HN6A | 60.8° | 0.0° |
| N6 | C14 | N5 | HN5 | 0.3° | 0.1° |
| C14 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| C8 | C7 | H7 | H7A | 121.0° | 120.1° |
| C7 | C8 | H8 | H8A | 118.9° | 119.9° |
| C10 | C9 | H9 | H9A | 120.4° | 120.1° |
| C9 | C10 | H10 | H10A | 119.3° | 120.1° |
| C12 | C11 | H11 | H11A | 119.5° | 120.1° |
| C11 | C12 | H12 | H12A | 119.5° | 120.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 164.2° | 175.3° |
| H7 | C7 | C8 | H8A | 44.2° | 64.8° |
| H7A | C7 | C8 | H8 | 44.2° | 64.7° |
| H7A | C7 | C8 | H8A | 75.9° | 55.3° |
| H9 | C9 | C10 | H10 | 63.7° | 61.7° |
| H9 | C9 | C10 | H10A | 56.2° | 58.4° |
| H9A | C9 | C10 | H10 | 56.3° | 58.4° |
| H9A | C9 | C10 | H10A | 176.3° | 178.5° |
| H11 | C11 | C12 | H12 | 172.3° | 178.4° |
| H11 | C11 | C12 | H12A | 52.3° | 58.5° |
| H11A | C11 | C12 | H12 | 52.3° | 58.4° |
| H11A | C11 | C12 | H12A | 67.7° | 61.6° |
