LCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | N13 | sing | 1.48Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C19 | sing | 1.48Å | 1.42Å | |
| O34 | C32 | doub | 1.21Å | 1.21Å | |
| C32 | C36 | sing | 1.51Å | 1.51Å | |
| C32 | N30 | sing | 1.35Å | 1.34Å | |
| N30 | C22 | sing | 1.39Å | 1.39Å | |
| C22 | N23 | doub | 1.30Å | 1.35Å | Aromatic |
| C22 | S21 | sing | 1.71Å | 1.65Å | Aromatic |
| N23 | N24 | sing | 1.26Å | 1.50Å | Aromatic |
| N24 | C19 | doub | 1.30Å | 1.36Å | Aromatic |
| S21 | C19 | sing | 1.76Å | 1.69Å | Aromatic |
| N13 | O15 | sing | 1.22Å | 1.25Å | |
| N13 | O17 | doub | 1.22Å | 1.25Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C36 | H5 | sing | 1.09Å | 1.10Å | |
| C36 | H6 | sing | 1.09Å | 1.10Å | |
| C36 | H7 | sing | 1.09Å | 1.10Å | |
| N30 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.2° |
| C1 | C2 | C3 | 118.3° | 120.3° |
| C1 | C2 | N13 | 123.7° | 119.9° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C1 | C6 | C5 | 122.2° | 119.8° |
| C6 | C1 | H1 | 120.5° | 119.9° |
| C1 | C6 | H4 | 118.9° | 120.1° |
| C3 | C2 | N13 | 118.0° | 119.8° |
| C2 | C3 | C4 | 122.9° | 120.1° |
| C2 | C3 | H2 | 118.5° | 120.0° |
| C2 | N13 | O15 | 118.3° | 120.0° |
| C2 | N13 | O17 | 122.5° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C4 | C3 | H2 | 118.5° | 119.9° |
| C3 | C4 | H3 | 120.4° | 120.1° |
| C4 | C5 | C6 | 118.5° | 119.7° |
| C4 | C5 | C19 | 117.0° | 120.1° |
| C5 | C4 | H3 | 120.4° | 120.1° |
| C6 | C5 | C19 | 124.5° | 120.1° |
| C5 | C6 | H4 | 118.9° | 120.1° |
| C5 | C19 | N24 | 135.9° | 126.2° |
| C5 | C19 | S21 | 122.6° | 126.2° |
| O34 | C32 | C36 | 121.2° | 120.0° |
| O34 | C32 | N30 | 123.3° | 120.1° |
| C36 | C32 | N30 | 115.4° | 120.0° |
| C32 | C36 | H5 | 109.5° | 109.5° |
| C32 | C36 | H6 | 109.5° | 109.5° |
| C32 | C36 | H7 | 109.5° | 109.5° |
| C32 | N30 | C22 | 131.5° | 120.0° |
| C32 | N30 | H8 | 114.2° | 120.0° |
| N30 | C22 | N23 | 127.0° | 125.5° |
| N30 | C22 | S21 | 130.4° | 125.6° |
| C22 | N30 | H8 | 114.3° | 120.0° |
| N23 | C22 | S21 | 102.5° | 108.9° |
| C22 | N23 | N24 | 115.9° | 117.7° |
| C22 | S21 | C19 | 105.3° | 89.4° |
| N23 | N24 | C19 | 114.8° | 116.4° |
| N24 | C19 | S21 | 101.5° | 107.6° |
| O15 | N13 | O17 | 119.2° | 120.0° |
| H5 | C36 | H6 | 109.4° | 109.5° |
| H5 | C36 | H7 | 109.5° | 109.4° |
| H6 | C36 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N13 | 177.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | N13 | O15 | 157.3° | 0.0° |
| C1 | C2 | N13 | O17 | 19.1° | 179.9° |
| C1 | C2 | C3 | H2 | 178.9° | 179.9° |
| C2 | C1 | C6 | H4 | 179.7° | 179.9° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | N13 | 178.3° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C1 | C6 | C5 | C19 | 179.8° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | N13 | O15 | 20.2° | 180.0° |
| C3 | C2 | N13 | O17 | 163.4° | 0.0° |
| C3 | C2 | C1 | H1 | 179.2° | 179.8° |
| C2 | C3 | C4 | H3 | 179.0° | 180.0° |
| N13 | C2 | C3 | C4 | 178.8° | 180.0° |
| C2 | N13 | O15 | O17 | 176.5° | 179.9° |
| N13 | C2 | C1 | H1 | 1.7° | 0.3° |
| N13 | C2 | C3 | H2 | 1.2° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | C19 | 179.9° | 180.0° |
| C4 | C5 | C6 | C19 | 179.7° | 180.0° |
| C4 | C5 | C19 | N24 | 0.2° | 0.0° |
| C4 | C5 | C19 | S21 | 179.8° | 179.7° |
| C5 | C4 | C3 | H2 | 179.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C6 | C5 | C19 | N24 | 179.5° | 179.9° |
| C6 | C5 | C19 | S21 | 0.1° | 0.3° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H3 | 179.6° | 180.0° |
| C5 | C19 | S21 | C22 | 179.9° | 179.9° |
| C5 | C19 | N24 | N23 | 179.5° | 180.0° |
| C5 | C19 | N24 | S21 | 179.7° | 179.7° |
| C19 | C5 | C4 | H3 | 0.1° | 0.0° |
| C19 | C5 | C6 | H4 | 0.2° | 0.1° |
| O34 | C32 | C36 | N30 | 179.2° | 180.0° |
| O34 | C32 | N30 | C22 | 1.9° | 0.0° |
| O34 | C32 | C36 | H5 | 0.0° | 90.0° |
| O34 | C32 | C36 | H6 | 120.0° | 150.0° |
| O34 | C32 | C36 | H7 | 120.0° | 30.0° |
| O34 | C32 | N30 | H8 | 178.1° | 180.0° |
| C36 | C32 | N30 | C22 | 178.8° | 180.0° |
| C32 | C36 | H5 | H6 | 120.0° | 120.0° |
| C32 | C36 | H5 | H7 | 120.0° | 120.0° |
| C32 | C36 | H6 | H7 | 120.0° | 120.0° |
| C36 | C32 | N30 | H8 | 1.2° | 0.0° |
| C32 | N30 | C22 | H8 | 180.0° | 180.0° |
| C32 | N30 | C22 | N23 | 153.2° | 0.0° |
| C32 | N30 | C22 | S21 | 31.6° | 179.7° |
| N30 | C32 | C36 | H5 | 179.3° | 90.0° |
| N30 | C32 | C36 | H6 | 60.7° | 30.0° |
| N30 | C32 | C36 | H7 | 59.2° | 150.0° |
| N30 | C22 | N23 | S21 | 176.3° | 179.7° |
| N30 | C22 | N23 | N24 | 177.4° | 180.0° |
| N30 | C22 | S21 | C19 | 177.0° | 179.9° |
| C22 | N23 | N24 | C19 | 0.9° | 0.0° |
| N23 | C22 | S21 | C19 | 0.9° | 0.4° |
| N23 | C22 | N30 | H8 | 26.8° | 180.0° |
| S21 | C22 | N23 | N24 | 1.1° | 0.3° |
| C22 | S21 | C19 | N24 | 0.4° | 0.4° |
| S21 | C22 | N30 | H8 | 148.4° | 0.3° |
| N23 | N24 | C19 | S21 | 0.2° | 0.3° |
| H1 | C1 | C6 | H4 | 0.3° | 0.2° |
| H2 | C3 | C4 | H3 | 1.0° | 0.1° |
| H5 | C36 | H6 | H7 | 120.0° | 119.9° |
