RL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C03 | sing | 1.36Å | 1.37Å | |
| N14 | N15 | sing | 1.29Å | 1.31Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.39Å | Aromatic |
| N15 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.37Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | C04 | sing | 1.48Å | 1.49Å | |
| C02 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| N12 | C16 | sing | 1.36Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | BR1 | sing | 1.89Å | 1.89Å | |
| C01 | O10 | sing | 1.36Å | 1.41Å | |
| C01 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | N20 | sing | 1.47Å | 1.41Å | |
| C25 | N21 | sing | 1.47Å | 1.46Å | |
| C07 | N20 | sing | 1.35Å | 1.44Å | |
| C07 | O08 | doub | 1.22Å | 1.21Å | |
| N20 | C27 | sing | 1.47Å | 1.43Å | |
| N21 | C22 | sing | 1.47Å | 1.43Å | |
| N21 | C26 | sing | 1.47Å | 1.44Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| O09 | H3 | sing | 0.97Å | 0.95Å | |
| O10 | H4 | sing | 0.97Å | 0.95Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C03 | C02 | 119.7° | 119.9° |
| O09 | C03 | C04 | 120.7° | 119.9° |
| C03 | O09 | H3 | 109.5° | 114.0° |
| N15 | N14 | C13 | 108.5° | 109.8° |
| N14 | N15 | C11 | 109.9° | 110.1° |
| N14 | C13 | C19 | 131.5° | 133.4° |
| N14 | C13 | N12 | 107.6° | 107.0° |
| N15 | C11 | N12 | 107.2° | 107.2° |
| N15 | C11 | C04 | 122.3° | 126.3° |
| C02 | C03 | C04 | 119.6° | 120.2° |
| C03 | C02 | C01 | 119.8° | 120.2° |
| C03 | C02 | H1 | 120.1° | 119.9° |
| C03 | C04 | C11 | 126.6° | 120.1° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C19 | C13 | N12 | 120.9° | 119.7° |
| C13 | C19 | C18 | 119.3° | 119.2° |
| C13 | C19 | H7 | 120.4° | 120.4° |
| C13 | N12 | C11 | 106.8° | 105.9° |
| C13 | N12 | C16 | 122.3° | 120.5° |
| C19 | C18 | C17 | 116.2° | 119.8° |
| C19 | C18 | H6 | 121.9° | 120.1° |
| C18 | C19 | H7 | 120.3° | 120.4° |
| N12 | C11 | C04 | 130.2° | 126.4° |
| C11 | N12 | C16 | 130.9° | 133.7° |
| C11 | C04 | C05 | 113.3° | 120.0° |
| C02 | C01 | O10 | 120.9° | 120.0° |
| C02 | C01 | C06 | 120.3° | 120.1° |
| C01 | C02 | H1 | 120.1° | 119.9° |
| N12 | C16 | C17 | 117.6° | 120.5° |
| N12 | C16 | H5 | 121.2° | 119.7° |
| C04 | C05 | C06 | 120.9° | 119.8° |
| C04 | C05 | H2 | 119.5° | 120.1° |
| C18 | C17 | C16 | 123.7° | 120.3° |
| C18 | C17 | BR1 | 119.5° | 119.8° |
| C17 | C18 | H6 | 121.9° | 120.2° |
| C16 | C17 | BR1 | 116.8° | 119.8° |
| C17 | C16 | H5 | 121.2° | 119.8° |
| O10 | C01 | C06 | 118.8° | 119.9° |
| C01 | O10 | H4 | 109.5° | 114.0° |
| C01 | C06 | C05 | 119.4° | 119.8° |
| C01 | C06 | C07 | 121.5° | 120.1° |
| C05 | C06 | C07 | 119.1° | 120.1° |
| C06 | C05 | H2 | 119.5° | 120.1° |
| C06 | C07 | N20 | 119.2° | 120.0° |
| C06 | C07 | O08 | 120.6° | 120.0° |
| C25 | C24 | N20 | 116.6° | 108.5° |
| C24 | C25 | N21 | 118.6° | 109.3° |
| C25 | C24 | H12 | 107.6° | 109.7° |
| C25 | C24 | H13 | 107.6° | 109.6° |
| C24 | C25 | H14 | 107.2° | 109.5° |
| C24 | C25 | H15 | 107.2° | 109.5° |
| C24 | N20 | C07 | 121.5° | 120.9° |
| C24 | N20 | C27 | 114.6° | 118.2° |
| N20 | C24 | H12 | 107.6° | 109.6° |
| N20 | C24 | H13 | 107.7° | 109.6° |
| C25 | N21 | C22 | 112.6° | 110.9° |
| C25 | N21 | C26 | 117.3° | 111.1° |
| N21 | C25 | H14 | 107.2° | 109.5° |
| N21 | C25 | H15 | 107.1° | 109.5° |
| N20 | C07 | O08 | 120.3° | 120.0° |
| C07 | N20 | C27 | 123.8° | 120.9° |
| N20 | C27 | C26 | 112.1° | 108.5° |
| N20 | C27 | H18 | 108.8° | 109.6° |
| N20 | C27 | H19 | 108.8° | 109.6° |
| C22 | N21 | C26 | 122.1° | 111.1° |
| N21 | C22 | H9 | 109.5° | 109.4° |
| N21 | C22 | H10 | 109.5° | 109.5° |
| N21 | C22 | H11 | 109.5° | 109.5° |
| N21 | C26 | C27 | 114.8° | 109.4° |
| N21 | C26 | H16 | 108.1° | 109.5° |
| N21 | C26 | H17 | 108.1° | 109.4° |
| C27 | C26 | H16 | 108.1° | 109.5° |
| C27 | C26 | H17 | 108.1° | 109.5° |
| C26 | C27 | H18 | 108.8° | 109.7° |
| C26 | C27 | H19 | 108.8° | 109.6° |
| H9 | C22 | H10 | 109.4° | 109.5° |
| H9 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.8° |
| H14 | C25 | H15 | 109.4° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C03 | C02 | C04 | 178.6° | 179.9° |
| O09 | C03 | C04 | C11 | 4.6° | 0.1° |
| O09 | C03 | C02 | C01 | 180.0° | 180.0° |
| O09 | C03 | C04 | C05 | 179.9° | 180.0° |
| O09 | C03 | C02 | H1 | 0.0° | 0.1° |
| N15 | N14 | C13 | C19 | 179.1° | 179.8° |
| N15 | N14 | C13 | N12 | 0.1° | 0.3° |
| N14 | N15 | C11 | N12 | 2.5° | 0.4° |
| N14 | N15 | C11 | C04 | 177.1° | 179.8° |
| C13 | N14 | N15 | C11 | 1.7° | 0.5° |
| N14 | C13 | C19 | N12 | 179.1° | 179.9° |
| N14 | C13 | C19 | C18 | 179.4° | 179.8° |
| N14 | C13 | N12 | C11 | 1.4° | 0.1° |
| N14 | C13 | N12 | C16 | 179.2° | 180.0° |
| N14 | C13 | C19 | H7 | 0.6° | 0.1° |
| N15 | C11 | C04 | C03 | 78.2° | 45.7° |
| N15 | C11 | N12 | C13 | 2.4° | 0.2° |
| N15 | C11 | N12 | C04 | 174.0° | 179.7° |
| N15 | C11 | N12 | C16 | 178.3° | 179.8° |
| N15 | C11 | C04 | C05 | 97.6° | 134.4° |
| C02 | C03 | C04 | C11 | 176.9° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.3° | 0.1° |
| C03 | C02 | C01 | O10 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.0° | 0.3° |
| C02 | C03 | O09 | H3 | 180.0° | 84.9° |
| C03 | C04 | C11 | N12 | 108.6° | 134.0° |
| C03 | C04 | C11 | C05 | 175.8° | 179.9° |
| C04 | C03 | C02 | C01 | 1.4° | 0.1° |
| C03 | C04 | C05 | C06 | 0.8° | 0.3° |
| C04 | C03 | C02 | H1 | 178.6° | 180.0° |
| C03 | C04 | C05 | H2 | 179.2° | 179.9° |
| C04 | C03 | O09 | H3 | 1.5° | 95.0° |
| C13 | C19 | C18 | H7 | 180.0° | 179.9° |
| C19 | C13 | N12 | C11 | 179.3° | 180.0° |
| C19 | C13 | N12 | C16 | 0.1° | 0.0° |
| C13 | C19 | C18 | C17 | 0.0° | 0.2° |
| C13 | C19 | C18 | H6 | 180.0° | 179.9° |
| N12 | C13 | C19 | C18 | 0.3° | 0.1° |
| C13 | N12 | C11 | C16 | 179.3° | 180.0° |
| C13 | N12 | C11 | C04 | 176.4° | 179.9° |
| C13 | N12 | C16 | C17 | 0.7° | 0.1° |
| C13 | N12 | C16 | H5 | 179.3° | 180.0° |
| N12 | C13 | C19 | H7 | 179.7° | 180.0° |
| C19 | C18 | C17 | H6 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.7° | 0.1° |
| C19 | C18 | C17 | BR1 | 179.2° | 179.9° |
| N12 | C11 | C04 | C05 | 75.5° | 45.9° |
| C11 | N12 | C16 | C17 | 178.6° | 180.0° |
| C11 | N12 | C16 | H5 | 1.4° | 0.0° |
| C04 | C11 | N12 | C16 | 4.3° | 0.0° |
| C11 | C04 | C05 | C06 | 176.9° | 179.8° |
| C11 | C04 | C05 | H2 | 3.1° | 0.0° |
| C02 | C01 | O10 | C06 | 179.1° | 179.7° |
| C02 | C01 | C06 | C05 | 0.4° | 0.5° |
| C02 | C01 | C06 | C07 | 179.2° | 179.7° |
| C02 | C01 | O10 | H4 | 180.0° | 89.7° |
| N12 | C16 | C17 | C18 | 1.0° | 0.0° |
| N12 | C16 | C17 | H5 | 180.0° | 179.9° |
| N12 | C16 | C17 | BR1 | 179.5° | 179.9° |
| C04 | C05 | C06 | C01 | 0.3° | 0.5° |
| C04 | C05 | C06 | H2 | 180.0° | 179.8° |
| C04 | C05 | C06 | C07 | 179.2° | 179.7° |
| C18 | C17 | C16 | BR1 | 178.5° | 179.9° |
| C18 | C17 | C16 | H5 | 179.0° | 179.9° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | H6 | 179.3° | 180.0° |
| BR1 | C17 | C16 | H5 | 0.5° | 0.0° |
| BR1 | C17 | C18 | H6 | 0.8° | 0.1° |
| O10 | C01 | C06 | C05 | 179.5° | 179.8° |
| O10 | C01 | C06 | C07 | 1.7° | 0.0° |
| O10 | C01 | C02 | H1 | 0.0° | 0.0° |
| C01 | C06 | C05 | C07 | 178.9° | 179.8° |
| C01 | C06 | C07 | N20 | 118.4° | 127.4° |
| C01 | C06 | C07 | O08 | 62.0° | 52.6° |
| C06 | C01 | C02 | H1 | 179.0° | 179.8° |
| C01 | C06 | C05 | H2 | 179.7° | 179.7° |
| C06 | C01 | O10 | H4 | 0.9° | 90.0° |
| C05 | C06 | C07 | N20 | 60.4° | 52.8° |
| C05 | C06 | C07 | O08 | 119.1° | 127.2° |
| C06 | C07 | N20 | C24 | 0.7° | 3.7° |
| C06 | C07 | N20 | O08 | 179.5° | 180.0° |
| C06 | C07 | N20 | C27 | 179.5° | 176.0° |
| C07 | C06 | C05 | H2 | 0.8° | 0.0° |
| C25 | C24 | N20 | H12 | 121.0° | 119.8° |
| C25 | C24 | N20 | H13 | 121.0° | 119.7° |
| C24 | C25 | N21 | H14 | 121.3° | 120.0° |
| C24 | C25 | N21 | H15 | 121.3° | 119.9° |
| C25 | C24 | N20 | C07 | 140.4° | 128.8° |
| C25 | C24 | N20 | C27 | 39.8° | 50.9° |
| C24 | C25 | N21 | C22 | 165.6° | 172.7° |
| C24 | C25 | N21 | C26 | 16.1° | 63.4° |
| C25 | C24 | H12 | H13 | 116.7° | 120.5° |
| C24 | C25 | H14 | H15 | 115.9° | 120.1° |
| N20 | C24 | C25 | N21 | 19.7° | 53.9° |
| C24 | N20 | C07 | C27 | 179.8° | 179.7° |
| C24 | N20 | C07 | O08 | 179.8° | 176.3° |
| C24 | N20 | C27 | C26 | 55.1° | 50.9° |
| N20 | C24 | H12 | H13 | 116.8° | 120.5° |
| N20 | C24 | C25 | H14 | 141.0° | 66.1° |
| N20 | C24 | C25 | H15 | 101.6° | 173.8° |
| C24 | N20 | C27 | H18 | 175.5° | 170.6° |
| C24 | N20 | C27 | H19 | 65.3° | 68.8° |
| C25 | N21 | C22 | C26 | 147.9° | 124.0° |
| C25 | N21 | C26 | C27 | 31.3° | 63.4° |
| C25 | N21 | C22 | H9 | 180.0° | 176.0° |
| C25 | N21 | C22 | H10 | 60.0° | 56.0° |
| C25 | N21 | C22 | H11 | 60.0° | 64.0° |
| N21 | C25 | C24 | H12 | 140.7° | 65.9° |
| N21 | C25 | C24 | H13 | 101.3° | 173.6° |
| N21 | C25 | H14 | H15 | 115.8° | 120.0° |
| C25 | N21 | C26 | H16 | 152.1° | 176.6° |
| C25 | N21 | C26 | H17 | 89.4° | 56.7° |
| C07 | N20 | C27 | C26 | 125.1° | 128.8° |
| C07 | N20 | C24 | H12 | 19.3° | 111.5° |
| C07 | N20 | C24 | H13 | 98.6° | 9.1° |
| C07 | N20 | C27 | H18 | 4.7° | 9.1° |
| C07 | N20 | C27 | H19 | 114.5° | 111.5° |
| O08 | C07 | N20 | C27 | 0.1° | 4.0° |
| N20 | C27 | C26 | N21 | 50.8° | 53.9° |
| N20 | C27 | C26 | H18 | 120.4° | 119.7° |
| N20 | C27 | C26 | H19 | 120.4° | 119.6° |
| C27 | N20 | C24 | H12 | 160.8° | 68.9° |
| C27 | N20 | C24 | H13 | 81.2° | 170.6° |
| N20 | C27 | C26 | H16 | 171.6° | 173.9° |
| N20 | C27 | C26 | H17 | 70.0° | 66.1° |
| N20 | C27 | H18 | H19 | 118.8° | 120.4° |
| C22 | N21 | C26 | C27 | 177.8° | 172.7° |
| N21 | C22 | H9 | H10 | 120.0° | 120.0° |
| N21 | C22 | H9 | H11 | 120.0° | 119.9° |
| N21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C22 | N21 | C25 | H14 | 73.1° | 67.3° |
| C22 | N21 | C25 | H15 | 44.3° | 52.7° |
| C22 | N21 | C26 | H16 | 61.4° | 52.7° |
| C22 | N21 | C26 | H17 | 57.0° | 67.2° |
| N21 | C26 | C27 | H16 | 120.8° | 120.0° |
| N21 | C26 | C27 | H17 | 120.8° | 120.0° |
| C26 | N21 | C22 | H9 | 32.1° | 60.0° |
| C26 | N21 | C22 | H10 | 152.1° | 180.0° |
| C26 | N21 | C22 | H11 | 87.9° | 60.0° |
| C26 | N21 | C25 | H14 | 137.4° | 56.7° |
| C26 | N21 | C25 | H15 | 105.2° | 176.7° |
| N21 | C26 | H16 | H17 | 117.6° | 119.9° |
| N21 | C26 | C27 | H18 | 171.2° | 173.6° |
| N21 | C26 | C27 | H19 | 69.6° | 65.7° |
| C27 | C26 | H16 | H17 | 117.6° | 120.1° |
| C26 | C27 | H18 | H19 | 118.8° | 120.6° |
| H6 | C18 | C19 | H7 | 0.0° | 0.1° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
| H12 | C24 | C25 | H14 | 97.9° | 174.1° |
| H12 | C24 | C25 | H15 | 19.5° | 54.1° |
| H13 | C24 | C25 | H14 | 20.0° | 53.6° |
| H13 | C24 | C25 | H15 | 137.4° | 66.5° |
| H16 | C26 | C27 | H18 | 68.0° | 66.4° |
| H16 | C26 | C27 | H19 | 51.2° | 54.3° |
| H17 | C26 | C27 | H18 | 50.4° | 53.6° |
| H17 | C26 | C27 | H19 | 169.6° | 174.3° |
