LLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S13 | C11 | sing | 1.81Å | 1.83Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C11 | N12 | sing | 1.47Å | 1.45Å | |
| N10 | N09 | sing | 1.45Å | 1.44Å | |
| N09 | C08 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C08 | C01 | sing | 1.51Å | 1.55Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N14 | sing | 1.40Å | 1.50Å | |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| N14 | C17 | sing | 1.47Å | 1.49Å | |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | BR7 | sing | 1.89Å | 1.95Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| N12 | H1 | sing | 1.01Å | 1.00Å | |
| N12 | H2 | sing | 1.01Å | 1.00Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| N09 | H20 | sing | 1.01Å | 1.00Å | |
| N10 | H21 | sing | 1.01Å | 1.00Å | |
| S13 | H22 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S13 | C11 | N10 | 111.9° | 109.5° |
| S13 | C11 | N12 | 110.3° | 109.5° |
| S13 | C11 | H13 | 105.6° | 109.5° |
| C11 | S13 | H22 | 102.0° | 103.0° |
| N10 | C11 | N12 | 109.5° | 109.5° |
| C11 | N10 | N09 | 111.5° | 111.0° |
| N10 | C11 | H13 | 109.6° | 109.5° |
| C11 | N10 | H21 | 108.9° | 111.0° |
| C11 | N12 | H1 | 109.5° | 111.0° |
| C11 | N12 | H2 | 109.5° | 111.0° |
| N12 | C11 | H13 | 109.8° | 109.5° |
| N10 | N09 | C08 | 108.9° | 111.0° |
| N10 | N09 | H20 | 109.6° | 111.0° |
| N09 | N10 | H21 | 109.0° | 111.1° |
| N09 | C08 | C01 | 108.0° | 109.5° |
| N09 | C08 | H11 | 109.9° | 109.5° |
| N09 | C08 | H12 | 109.8° | 109.5° |
| C08 | N09 | H20 | 109.6° | 111.0° |
| C16 | C15 | N14 | 113.7° | 109.5° |
| C16 | C15 | H4 | 108.4° | 109.5° |
| C16 | C15 | H5 | 108.4° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C03 | C02 | C01 | 120.5° | 120.1° |
| C02 | C03 | C04 | 119.0° | 119.9° |
| C03 | C02 | H8 | 119.8° | 120.0° |
| C02 | C03 | H9 | 120.6° | 120.1° |
| C02 | C01 | C08 | 120.4° | 119.9° |
| C02 | C01 | C06 | 120.6° | 120.2° |
| C01 | C02 | H8 | 119.7° | 120.0° |
| C03 | C04 | N14 | 121.0° | 120.1° |
| C03 | C04 | C05 | 120.3° | 119.9° |
| C04 | C03 | H9 | 120.5° | 120.0° |
| C15 | N14 | C04 | 120.3° | 111.0° |
| C15 | N14 | C17 | 119.9° | 111.0° |
| N14 | C15 | H4 | 108.4° | 109.5° |
| N14 | C15 | H5 | 108.4° | 109.5° |
| C08 | C01 | C06 | 119.0° | 119.9° |
| C01 | C08 | H11 | 109.8° | 109.5° |
| C01 | C08 | H12 | 109.8° | 109.5° |
| C01 | C06 | C05 | 119.0° | 120.1° |
| C01 | C06 | H10 | 120.5° | 120.0° |
| N14 | C04 | C05 | 118.7° | 120.0° |
| C04 | N14 | C17 | 119.8° | 111.0° |
| C04 | C05 | C06 | 120.6° | 119.9° |
| C04 | C05 | BR7 | 119.0° | 120.1° |
| N14 | C17 | C18 | 111.2° | 109.5° |
| N14 | C17 | H6 | 109.1° | 109.5° |
| N14 | C17 | H7 | 109.1° | 109.5° |
| C06 | C05 | BR7 | 120.4° | 120.1° |
| C05 | C06 | H10 | 120.5° | 119.9° |
| C18 | C17 | H6 | 109.0° | 109.4° |
| C18 | C17 | H7 | 109.0° | 109.4° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.4° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| H1 | N12 | H2 | 109.4° | 111.0° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H11 | C08 | H12 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S13 | C11 | N10 | N12 | 122.7° | 120.0° |
| S13 | C11 | N10 | H13 | 116.8° | 120.0° |
| S13 | C11 | N12 | H13 | 116.0° | 120.0° |
| S13 | C11 | N10 | N09 | 2.1° | 60.0° |
| S13 | C11 | N12 | H1 | 180.0° | 60.0° |
| S13 | C11 | N12 | H2 | 60.0° | 176.1° |
| S13 | C11 | N10 | H21 | 122.5° | 64.0° |
| N10 | C11 | N12 | H13 | 120.4° | 120.0° |
| C11 | N10 | N09 | H21 | 120.3° | 124.0° |
| C11 | N10 | N09 | C08 | 112.5° | NaN° |
| N10 | C11 | N12 | H1 | 56.4° | 60.0° |
| N10 | C11 | N12 | H2 | 176.4° | 63.9° |
| C11 | N10 | N09 | H20 | 7.4° | 56.1° |
| N10 | C11 | S13 | H22 | 180.0° | 180.0° |
| N12 | C11 | N10 | N09 | 124.8° | 60.0° |
| C11 | N12 | H1 | H2 | 120.0° | 123.9° |
| N12 | C11 | N10 | H21 | 114.9° | 176.0° |
| N12 | C11 | S13 | H22 | 57.8° | 60.0° |
| N10 | N09 | C08 | H20 | 119.9° | 123.9° |
| N10 | N09 | C08 | C01 | 178.0° | 180.0° |
| N10 | N09 | C08 | H11 | 58.2° | 60.0° |
| N10 | N09 | C08 | H12 | 62.3° | 60.0° |
| N09 | N10 | C11 | H13 | 114.7° | 180.0° |
| N09 | C08 | C01 | C02 | 57.0° | 89.7° |
| N09 | C08 | C01 | H11 | 119.8° | 120.0° |
| N09 | C08 | C01 | H12 | 119.8° | 120.0° |
| N09 | C08 | C01 | C06 | 122.2° | 89.9° |
| N09 | C08 | H11 | H12 | 120.7° | 120.0° |
| C08 | N09 | N10 | H21 | 127.1° | 56.0° |
| C16 | C15 | N14 | H4 | 120.7° | 120.0° |
| C16 | C15 | N14 | H5 | 120.6° | 120.0° |
| C16 | C15 | N14 | C04 | 11.6° | 70.0° |
| C16 | C15 | N14 | C17 | 169.4° | 166.1° |
| C16 | C15 | H4 | H5 | 118.1° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| C03 | C02 | C01 | H8 | 180.0° | 179.9° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | C08 | 179.9° | 179.7° |
| C03 | C02 | C01 | C06 | 0.7° | 0.1° |
| C02 | C03 | C04 | N14 | 179.5° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C01 | C02 | C03 | C04 | 0.9° | 0.1° |
| C02 | C01 | C08 | C06 | 179.2° | 179.6° |
| C02 | C01 | C06 | C05 | 0.1° | 0.1° |
| C01 | C02 | C03 | H9 | 179.1° | 179.9° |
| C02 | C01 | C06 | H10 | 179.8° | 180.0° |
| C02 | C01 | C08 | H11 | 176.8° | 30.4° |
| C02 | C01 | C08 | H12 | 62.8° | 150.3° |
| C03 | C04 | N14 | C15 | 103.5° | 60.0° |
| C03 | C04 | N14 | C05 | 179.9° | 179.9° |
| C03 | C04 | N14 | C17 | 77.5° | 64.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | BR7 | 180.0° | 180.0° |
| C04 | C03 | C02 | H8 | 179.1° | 180.0° |
| C15 | N14 | C04 | C17 | 179.0° | 124.0° |
| C15 | N14 | C04 | C05 | 76.6° | 119.9° |
| C15 | N14 | C17 | C18 | 132.7° | 66.0° |
| N14 | C15 | H4 | H5 | 118.1° | 120.0° |
| C15 | N14 | C17 | H6 | 107.1° | 174.0° |
| C15 | N14 | C17 | H7 | 12.4° | 53.9° |
| N14 | C15 | C16 | H14 | 180.0° | 60.0° |
| N14 | C15 | C16 | H15 | 60.0° | 60.0° |
| N14 | C15 | C16 | H16 | 60.0° | 180.0° |
| C08 | C01 | C06 | C05 | 179.4° | 179.7° |
| C08 | C01 | C02 | H8 | 0.1° | 0.4° |
| C08 | C01 | C06 | H10 | 0.6° | 0.4° |
| C01 | C08 | H11 | H12 | 120.7° | 120.0° |
| C01 | C08 | N09 | H20 | 62.1° | 56.1° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C01 | C06 | C05 | H10 | 180.0° | 179.9° |
| C01 | C06 | C05 | BR7 | 179.8° | 180.0° |
| C06 | C01 | C02 | H8 | 179.3° | 180.0° |
| C06 | C01 | C08 | H11 | 2.4° | 150.0° |
| C06 | C01 | C08 | H12 | 118.0° | 30.1° |
| N14 | C04 | C05 | C06 | 179.9° | 180.0° |
| N14 | C04 | C05 | BR7 | 0.1° | 0.0° |
| C04 | N14 | C17 | C18 | 46.3° | 170.0° |
| C04 | N14 | C15 | H4 | 132.2° | 170.0° |
| C04 | N14 | C15 | H5 | 109.0° | 50.0° |
| C04 | N14 | C17 | H6 | 74.0° | 50.0° |
| C04 | N14 | C17 | H7 | 166.6° | 70.0° |
| N14 | C04 | C03 | H9 | 0.5° | 0.0° |
| C05 | C04 | N14 | C17 | 102.4° | 116.1° |
| C04 | C05 | C06 | BR7 | 180.0° | 180.0° |
| C05 | C04 | C03 | H9 | 179.4° | 179.9° |
| C04 | C05 | C06 | H10 | 179.8° | 180.0° |
| N14 | C17 | C18 | H6 | 120.3° | 120.0° |
| N14 | C17 | C18 | H7 | 120.3° | 120.0° |
| C17 | N14 | C15 | H4 | 48.8° | 46.0° |
| C17 | N14 | C15 | H5 | 70.0° | 73.9° |
| N14 | C17 | H6 | H7 | 119.2° | 120.1° |
| N14 | C17 | C18 | H17 | 180.0° | 180.0° |
| N14 | C17 | C18 | H18 | 60.0° | 60.0° |
| N14 | C17 | C18 | H19 | 60.0° | 60.0° |
| BR7 | C05 | C06 | H10 | 0.2° | 0.0° |
| C18 | C17 | H6 | H7 | 119.2° | 119.9° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 119.9° |
| H1 | N12 | C11 | H13 | 63.9° | 180.0° |
| H2 | N12 | C11 | H13 | 56.0° | 56.1° |
| H4 | C15 | C16 | H14 | 59.3° | 60.0° |
| H4 | C15 | C16 | H15 | 60.7° | 180.0° |
| H4 | C15 | C16 | H16 | 179.3° | 60.0° |
| H5 | C15 | C16 | H14 | 59.4° | 180.0° |
| H5 | C15 | C16 | H15 | 179.4° | 60.0° |
| H5 | C15 | C16 | H16 | 60.6° | 60.0° |
| H6 | C17 | C18 | H17 | 59.7° | 60.0° |
| H6 | C17 | C18 | H18 | 179.7° | 60.1° |
| H6 | C17 | C18 | H19 | 60.3° | 180.0° |
| H7 | C17 | C18 | H17 | 59.7° | 60.0° |
| H7 | C17 | C18 | H18 | 60.3° | 180.0° |
| H7 | C17 | C18 | H19 | 179.7° | 60.1° |
| H8 | C02 | C03 | H9 | 0.9° | 0.0° |
| H11 | C08 | N09 | H20 | 178.1° | 63.9° |
| H12 | C08 | N09 | H20 | 57.6° | 176.1° |
| H13 | C11 | N10 | H21 | 5.6° | 56.0° |
| H13 | C11 | S13 | H22 | 60.8° | 59.9° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H20 | N09 | N10 | H21 | 112.9° | 179.9° |
