3LW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.76Å | 1.46Å | Aromatic |
| S | C12 | sing | 1.76Å | 1.47Å | Aromatic |
| BR | C1 | sing | 1.89Å | 1.90Å | |
| C1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| C3 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C12 | sing | 1.51Å | 1.48Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C10 | C61 | sing | 1.53Å | 1.56Å | |
| C10 | C62 | sing | 1.53Å | 1.56Å | |
| C10 | C63 | sing | 1.53Å | 1.56Å | |
| C61 | C71 | sing | 1.53Å | 1.54Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C62 | C72 | sing | 1.53Å | 1.54Å | |
| C62 | H62 | sing | 1.09Å | 1.10Å | |
| C62 | H62A | sing | 1.09Å | 1.10Å | |
| C63 | C73 | sing | 1.53Å | 1.54Å | |
| C63 | H63 | sing | 1.09Å | 1.10Å | |
| C63 | H63A | sing | 1.09Å | 1.10Å | |
| C71 | C81 | sing | 1.53Å | 1.53Å | |
| C71 | C83 | sing | 1.53Å | 1.53Å | |
| C71 | H71 | sing | 1.09Å | 1.10Å | |
| C72 | C81 | sing | 1.53Å | 1.53Å | |
| C72 | C82 | sing | 1.53Å | 1.53Å | |
| C72 | H72 | sing | 1.09Å | 1.10Å | |
| C73 | C82 | sing | 1.53Å | 1.53Å | |
| C73 | C83 | sing | 1.53Å | 1.53Å | |
| C73 | H73 | sing | 1.09Å | 1.10Å | |
| C81 | H81 | sing | 1.09Å | 1.10Å | |
| C81 | H81A | sing | 1.09Å | 1.10Å | |
| C82 | H82 | sing | 1.09Å | 1.10Å | |
| C82 | H82A | sing | 1.09Å | 1.10Å | |
| C83 | H83 | sing | 1.09Å | 1.10Å | |
| C83 | H83A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | C12 | 97.8° | 91.0° |
| S | C1 | BR | 123.1° | 125.2° |
| S | C1 | C2 | 112.5° | 109.6° |
| S | C12 | C3 | 111.3° | 109.6° |
| S | C12 | C5 | 123.4° | 125.2° |
| BR | C1 | C2 | 124.4° | 125.2° |
| C1 | C2 | C3 | 108.4° | 114.9° |
| C1 | C2 | H2 | 125.8° | 122.6° |
| C3 | C2 | H2 | 125.8° | 122.6° |
| C2 | C3 | C12 | 110.1° | 114.9° |
| C2 | C3 | H3 | 124.9° | 122.5° |
| C5 | N2 | C10 | 118.0° | 109.5° |
| C5 | N2 | HN2 | 107.3° | 109.4° |
| C5 | N2 | HN2A | 107.3° | 109.5° |
| N2 | C5 | C12 | 108.6° | 109.5° |
| N2 | C5 | H5 | 109.7° | 109.5° |
| N2 | C5 | H5A | 109.7° | 109.5° |
| C10 | N2 | HN2 | 107.3° | 109.5° |
| C10 | N2 | HN2A | 107.3° | 109.5° |
| N2 | C10 | C61 | 111.2° | 109.4° |
| N2 | C10 | C62 | 111.8° | 109.5° |
| N2 | C10 | C63 | 112.5° | 109.5° |
| HN2 | N2 | HN2A | 109.5° | 109.5° |
| C12 | C3 | H3 | 125.0° | 122.6° |
| C3 | C12 | C5 | 125.3° | 125.2° |
| C12 | C5 | H5 | 109.7° | 109.5° |
| C12 | C5 | H5A | 109.7° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.4° |
| C61 | C10 | C62 | 106.8° | 109.5° |
| C61 | C10 | C63 | 106.3° | 109.5° |
| C10 | C61 | C71 | 111.5° | 109.5° |
| C10 | C61 | H61 | 109.0° | 109.5° |
| C10 | C61 | H61A | 109.0° | 109.5° |
| C62 | C10 | C63 | 107.8° | 109.5° |
| C10 | C62 | C72 | 111.5° | 109.5° |
| C10 | C62 | H62 | 108.9° | 109.5° |
| C10 | C62 | H62A | 108.9° | 109.5° |
| C10 | C63 | C73 | 111.5° | 109.5° |
| C10 | C63 | H63 | 109.0° | 109.5° |
| C10 | C63 | H63A | 109.0° | 109.5° |
| C71 | C61 | H61 | 109.0° | 109.5° |
| C71 | C61 | H61A | 109.0° | 109.5° |
| C61 | C71 | C81 | 110.2° | 109.4° |
| C61 | C71 | C83 | 109.7° | 109.5° |
| C61 | C71 | H71 | 109.0° | 109.5° |
| H61 | C61 | H61A | 109.4° | 109.5° |
| C72 | C62 | H62 | 108.9° | 109.5° |
| C72 | C62 | H62A | 109.0° | 109.5° |
| C62 | C72 | C81 | 109.9° | 109.5° |
| C62 | C72 | C82 | 109.7° | 109.5° |
| C62 | C72 | H72 | 109.1° | 109.5° |
| H62 | C62 | H62A | 109.5° | 109.5° |
| C73 | C63 | H63 | 108.9° | 109.5° |
| C73 | C63 | H63A | 109.0° | 109.5° |
| C63 | C73 | C82 | 109.7° | 109.5° |
| C63 | C73 | C83 | 109.6° | 109.5° |
| C63 | C73 | H73 | 109.1° | 109.5° |
| H63 | C63 | H63A | 109.5° | 109.5° |
| C81 | C71 | C83 | 109.5° | 109.5° |
| C81 | C71 | H71 | 109.2° | 109.5° |
| C71 | C81 | C72 | 108.9° | 109.5° |
| C71 | C81 | H81 | 109.6° | 109.5° |
| C71 | C81 | H81A | 109.6° | 109.5° |
| C83 | C71 | H71 | 109.2° | 109.5° |
| C71 | C83 | C73 | 108.8° | 109.5° |
| C71 | C83 | H83 | 109.7° | 109.5° |
| C71 | C83 | H83A | 109.7° | 109.5° |
| C81 | C72 | C82 | 109.7° | 109.5° |
| C81 | C72 | H72 | 109.2° | 109.5° |
| C72 | C81 | H81 | 109.6° | 109.5° |
| C72 | C81 | H81A | 109.6° | 109.4° |
| C82 | C72 | H72 | 109.2° | 109.5° |
| C72 | C82 | C73 | 108.9° | 109.5° |
| C72 | C82 | H82 | 109.6° | 109.5° |
| C72 | C82 | H82A | 109.6° | 109.6° |
| C82 | C73 | C83 | 110.0° | 109.4° |
| C82 | C73 | H73 | 109.2° | 109.5° |
| C73 | C82 | H82 | 109.6° | 109.4° |
| C73 | C82 | H82A | 109.6° | 109.5° |
| C83 | C73 | H73 | 109.2° | 109.5° |
| C73 | C83 | H83 | 109.6° | 109.4° |
| C73 | C83 | H83A | 109.6° | 109.4° |
| H81 | C81 | H81A | 109.5° | 109.5° |
| H82 | C82 | H82A | 109.5° | 109.5° |
| H83 | C83 | H83A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | BR | C2 | 179.9° | 180.0° |
| S | C1 | C2 | C3 | 0.0° | 0.0° |
| S | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | S | C12 | C3 | 0.0° | 0.0° |
| C1 | S | C12 | C5 | 179.9° | 180.0° |
| C12 | S | C1 | BR | 179.9° | 180.0° |
| C12 | S | C1 | C2 | 0.0° | 0.0° |
| S | C12 | C3 | C2 | 0.0° | 0.0° |
| S | C12 | C5 | N2 | 26.1° | 90.0° |
| S | C12 | C3 | C5 | 179.8° | 180.0° |
| S | C12 | C3 | H3 | 180.0° | 180.0° |
| S | C12 | C5 | H5 | 146.0° | 150.0° |
| S | C12 | C5 | H5A | 93.7° | 30.0° |
| BR | C1 | C2 | C3 | 179.9° | 180.0° |
| BR | C1 | C2 | H2 | 0.1° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C12 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C3 | C12 | H3 | 180.0° | 180.0° |
| C2 | C3 | C12 | C5 | 179.9° | 180.0° |
| H2 | C2 | C3 | C12 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C5 | N2 | C10 | HN2 | 121.2° | 120.0° |
| C5 | N2 | C10 | HN2A | 121.2° | 120.0° |
| C5 | N2 | HN2 | HN2A | 116.1° | 120.0° |
| N2 | C5 | C12 | C3 | 153.7° | 90.0° |
| N2 | C5 | C12 | H5 | 119.8° | 120.0° |
| N2 | C5 | C12 | H5A | 119.9° | 120.0° |
| N2 | C5 | H5 | H5A | 120.4° | 120.0° |
| C5 | N2 | C10 | C61 | 179.1° | 180.0° |
| C5 | N2 | C10 | C62 | 61.6° | 60.0° |
| C5 | N2 | C10 | C63 | 59.9° | 60.0° |
| C10 | N2 | HN2 | HN2A | 116.2° | 120.0° |
| C10 | N2 | C5 | C12 | 159.4° | 180.0° |
| C10 | N2 | C5 | H5 | 80.7° | 59.9° |
| C10 | N2 | C5 | H5A | 39.6° | 60.0° |
| N2 | C10 | C61 | C62 | 122.2° | 120.0° |
| N2 | C10 | C61 | C63 | 122.8° | 120.0° |
| N2 | C10 | C62 | C63 | 124.2° | 120.0° |
| N2 | C10 | C61 | C71 | 179.3° | 180.0° |
| N2 | C10 | C61 | H61 | 59.0° | 60.0° |
| N2 | C10 | C61 | H61A | 60.4° | 60.0° |
| N2 | C10 | C62 | C72 | 179.5° | 180.0° |
| N2 | C10 | C62 | H62 | 60.2° | 60.0° |
| N2 | C10 | C62 | H62A | 59.2° | 60.0° |
| N2 | C10 | C63 | C73 | 179.8° | 180.0° |
| N2 | C10 | C63 | H63 | 59.9° | 59.9° |
| N2 | C10 | C63 | H63A | 59.5° | 60.0° |
| HN2 | N2 | C5 | C12 | 79.3° | 60.0° |
| HN2 | N2 | C5 | H5 | 40.5° | 60.0° |
| HN2 | N2 | C5 | H5A | 160.8° | 180.0° |
| HN2 | N2 | C10 | C61 | 59.7° | 60.0° |
| HN2 | N2 | C10 | C62 | 59.6° | 60.0° |
| HN2 | N2 | C10 | C63 | 178.9° | 180.0° |
| HN2A | N2 | C5 | C12 | 38.3° | 60.0° |
| HN2A | N2 | C5 | H5 | 158.1° | 180.0° |
| HN2A | N2 | C5 | H5A | 81.6° | 60.0° |
| HN2A | N2 | C10 | C61 | 57.9° | 60.0° |
| HN2A | N2 | C10 | C62 | 177.2° | 180.0° |
| HN2A | N2 | C10 | C63 | 61.3° | 60.0° |
| C3 | C12 | C5 | H5 | 33.9° | 30.0° |
| C3 | C12 | C5 | H5A | 86.4° | 150.0° |
| H3 | C3 | C12 | C5 | 0.1° | 0.0° |
| C12 | C5 | H5 | H5A | 120.4° | 120.0° |
| C61 | C10 | C62 | C63 | 113.9° | 120.0° |
| C10 | C61 | C71 | H61 | 120.3° | 120.0° |
| C10 | C61 | C71 | H61A | 120.3° | 120.0° |
| C10 | C61 | H61 | H61A | 119.1° | 120.0° |
| C61 | C10 | C62 | C72 | 57.7° | 60.0° |
| C61 | C10 | C62 | H62 | 178.0° | 180.0° |
| C61 | C10 | C62 | H62A | 62.6° | 60.0° |
| C61 | C10 | C63 | C73 | 58.2° | 60.0° |
| C61 | C10 | C63 | H63 | 62.1° | 60.0° |
| C61 | C10 | C63 | H63A | 178.5° | 180.0° |
| C10 | C61 | C71 | C81 | 59.9° | 60.0° |
| C10 | C61 | C71 | C83 | 60.7° | 60.0° |
| C10 | C61 | C71 | H71 | 179.7° | 180.0° |
| C62 | C10 | C61 | C71 | 57.1° | 60.0° |
| C62 | C10 | C61 | H61 | 63.2° | 60.0° |
| C62 | C10 | C61 | H61A | 177.4° | 180.0° |
| C10 | C62 | C72 | H62 | 120.3° | 120.0° |
| C10 | C62 | C72 | H62A | 120.3° | 120.0° |
| C10 | C62 | H62 | H62A | 119.1° | 120.0° |
| C62 | C10 | C63 | C73 | 56.1° | 60.0° |
| C62 | C10 | C63 | H63 | 176.3° | 180.0° |
| C62 | C10 | C63 | H63A | 64.2° | 60.0° |
| C10 | C62 | C72 | C81 | 60.7° | 60.0° |
| C10 | C62 | C72 | C82 | 60.0° | 60.0° |
| C10 | C62 | C72 | H72 | 179.6° | 180.0° |
| C63 | C10 | C61 | C71 | 57.8° | 60.0° |
| C63 | C10 | C61 | H61 | 178.1° | 179.9° |
| C63 | C10 | C61 | H61A | 62.5° | 60.0° |
| C63 | C10 | C62 | C72 | 56.3° | 60.0° |
| C63 | C10 | C62 | H62 | 64.0° | 60.0° |
| C63 | C10 | C62 | H62A | 176.6° | 180.0° |
| C10 | C63 | C73 | H63 | 120.3° | 120.0° |
| C10 | C63 | C73 | H63A | 120.3° | 120.0° |
| C10 | C63 | H63 | H63A | 119.1° | 120.0° |
| C10 | C63 | C73 | C82 | 59.6° | 60.0° |
| C10 | C63 | C73 | C83 | 61.2° | 60.0° |
| C10 | C63 | C73 | H73 | 179.2° | 180.0° |
| C71 | C61 | H61 | H61A | 119.1° | 120.0° |
| C61 | C71 | C81 | C83 | 120.8° | 120.0° |
| C61 | C71 | C81 | H71 | 119.7° | 120.0° |
| C61 | C71 | C83 | H71 | 119.4° | 120.0° |
| C61 | C71 | C81 | C72 | 59.7° | 60.0° |
| C61 | C71 | C83 | C73 | 60.3° | 60.0° |
| C61 | C71 | C81 | H81 | 60.2° | 60.0° |
| C61 | C71 | C81 | H81A | 179.6° | 180.0° |
| C61 | C71 | C83 | H83 | 179.8° | 180.0° |
| C61 | C71 | C83 | H83A | 59.6° | 60.0° |
| H61 | C61 | C71 | C81 | 60.4° | 60.0° |
| H61 | C61 | C71 | C83 | 179.0° | 180.0° |
| H61 | C61 | C71 | H71 | 59.4° | 60.0° |
| H61A | C61 | C71 | C81 | 179.7° | 180.0° |
| H61A | C61 | C71 | C83 | 59.6° | 60.0° |
| H61A | C61 | C71 | H71 | 59.9° | 60.0° |
| C72 | C62 | H62 | H62A | 119.1° | 120.0° |
| C62 | C72 | C81 | C71 | 60.0° | 60.0° |
| C62 | C72 | C81 | C82 | 120.7° | 120.0° |
| C62 | C72 | C81 | H72 | 119.7° | 120.0° |
| C62 | C72 | C82 | H72 | 119.5° | 120.0° |
| C62 | C72 | C82 | C73 | 61.1° | 60.0° |
| C62 | C72 | C81 | H81 | 59.9° | 60.0° |
| C62 | C72 | C81 | H81A | 179.9° | 180.0° |
| C62 | C72 | C82 | H82 | 58.9° | 59.9° |
| C62 | C72 | C82 | H82A | 179.0° | 180.0° |
| H62 | C62 | C72 | C81 | 179.0° | 180.0° |
| H62 | C62 | C72 | C82 | 60.2° | 60.0° |
| H62 | C62 | C72 | H72 | 59.3° | 60.0° |
| H62A | C62 | C72 | C81 | 59.6° | 60.0° |
| H62A | C62 | C72 | C82 | 179.7° | 180.0° |
| H62A | C62 | C72 | H72 | 60.2° | 60.0° |
| C73 | C63 | H63 | H63A | 119.1° | 120.0° |
| C63 | C73 | C83 | C71 | 60.5° | 60.0° |
| C63 | C73 | C82 | C72 | 60.9° | 60.0° |
| C63 | C73 | C82 | C83 | 120.6° | 120.0° |
| C63 | C73 | C82 | H73 | 119.6° | 120.1° |
| C63 | C73 | C83 | H73 | 119.5° | 120.0° |
| C63 | C73 | C82 | H82 | 59.1° | 60.0° |
| C63 | C73 | C82 | H82A | 179.2° | 180.0° |
| C63 | C73 | C83 | H83 | 179.6° | 180.0° |
| C63 | C73 | C83 | H83A | 59.4° | 60.1° |
| H63 | C63 | C73 | C82 | 179.9° | 180.0° |
| H63 | C63 | C73 | C83 | 59.1° | 60.0° |
| H63 | C63 | C73 | H73 | 60.5° | 60.0° |
| H63A | C63 | C73 | C82 | 60.7° | 60.0° |
| H63A | C63 | C73 | C83 | 178.5° | 180.0° |
| H63A | C63 | C73 | H73 | 58.9° | 60.0° |
| C81 | C71 | C83 | H71 | 119.5° | 120.0° |
| C71 | C81 | C72 | H81 | 119.9° | 120.1° |
| C71 | C81 | C72 | H81A | 119.9° | 120.0° |
| C71 | C81 | C72 | C82 | 60.7° | 60.0° |
| C71 | C81 | C72 | H72 | 179.7° | 180.0° |
| C81 | C71 | C83 | C73 | 60.8° | 60.0° |
| C71 | C81 | H81 | H81A | 120.3° | 120.0° |
| C81 | C71 | C83 | H83 | 59.1° | 60.0° |
| C81 | C71 | C83 | H83A | 179.3° | 180.0° |
| C83 | C71 | C81 | C72 | 61.1° | 60.0° |
| C71 | C83 | C73 | C82 | 60.2° | 60.0° |
| C71 | C83 | C73 | H83 | 119.9° | 120.0° |
| C71 | C83 | C73 | H83A | 119.9° | 120.1° |
| C71 | C83 | C73 | H73 | 180.0° | 180.0° |
| C83 | C71 | C81 | H81 | 178.9° | 180.0° |
| C83 | C71 | C81 | H81A | 58.8° | 60.0° |
| C71 | C83 | H83 | H83A | 120.3° | 120.1° |
| H71 | C71 | C81 | C72 | 179.3° | 180.0° |
| H71 | C71 | C83 | C73 | 179.7° | 180.0° |
| H71 | C71 | C81 | H81 | 59.4° | 60.0° |
| H71 | C71 | C81 | H81A | 60.7° | 60.0° |
| H71 | C71 | C83 | H83 | 60.4° | 60.0° |
| H71 | C71 | C83 | H83A | 59.8° | 60.0° |
| C81 | C72 | C82 | H72 | 119.6° | 120.0° |
| C81 | C72 | C82 | C73 | 59.8° | 60.0° |
| C72 | C81 | H81 | H81A | 120.3° | 119.9° |
| C81 | C72 | C82 | H82 | 179.7° | 179.9° |
| C81 | C72 | C82 | H82A | 60.1° | 60.0° |
| C72 | C82 | C73 | H82 | 119.9° | 119.9° |
| C72 | C82 | C73 | H82A | 119.9° | 120.1° |
| C72 | C82 | C73 | C83 | 59.7° | 60.0° |
| C72 | C82 | C73 | H73 | 179.6° | 180.0° |
| C82 | C72 | C81 | H81 | 179.4° | 179.9° |
| C82 | C72 | C81 | H81A | 59.2° | 60.0° |
| C72 | C82 | H82 | H82A | 120.3° | 120.1° |
| H72 | C72 | C82 | C73 | 179.4° | 180.0° |
| H72 | C72 | C81 | H81 | 59.8° | 60.0° |
| H72 | C72 | C81 | H81A | 60.4° | 60.0° |
| H72 | C72 | C82 | H82 | 60.6° | 60.1° |
| H72 | C72 | C82 | H82A | 59.5° | 60.0° |
| C82 | C73 | C83 | H73 | 119.8° | 120.0° |
| C73 | C82 | H82 | H82A | 120.2° | 119.9° |
| C82 | C73 | C83 | H83 | 59.7° | 60.0° |
| C82 | C73 | C83 | H83A | 179.9° | 179.9° |
| C83 | C73 | C82 | H82 | 179.6° | 180.0° |
| C83 | C73 | C82 | H82A | 60.2° | 60.1° |
| C73 | C83 | H83 | H83A | 120.3° | 119.9° |
| H73 | C73 | C82 | H82 | 60.5° | 60.1° |
| H73 | C73 | C82 | H82A | 59.6° | 59.9° |
| H73 | C73 | C83 | H83 | 60.1° | 60.0° |
| H73 | C73 | C83 | H83A | 60.1° | 60.0° |
