LTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.47Å | 1.45Å | |
| C22 | C07 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.41Å | 1.31Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.79Å | |
| C03 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C05 | S21 | sing | 1.76Å | 1.63Å | Aromatic |
| C06 | C07 | sing | 1.45Å | 1.47Å | Aromatic |
| C07 | C08 | doub | 1.32Å | 1.38Å | Aromatic |
| C08 | S09 | sing | 1.76Å | 1.75Å | |
| C08 | S21 | sing | 1.75Å | 1.65Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.43Å | |
| N10 | S09 | sing | 1.66Å | 1.70Å | |
| O19 | S09 | doub | 1.42Å | 1.33Å | |
| O20 | S09 | doub | 1.42Å | 1.37Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 1.01Å | 1.00Å | |
| N18 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 121.9° | 120.1° |
| C13 | C12 | C11 | 118.7° | 120.0° |
| C12 | C13 | H1 | 119.1° | 120.0° |
| C13 | C12 | H11 | 120.6° | 120.0° |
| C13 | C14 | C15 | 117.8° | 120.1° |
| C14 | C13 | H1 | 119.0° | 119.9° |
| C13 | C14 | H12 | 121.1° | 120.0° |
| C17 | C15 | C14 | 119.0° | 119.9° |
| C17 | C15 | C16 | 118.9° | 120.0° |
| C15 | C17 | N18 | 110.4° | 109.5° |
| C15 | C17 | H2 | 109.3° | 109.4° |
| C15 | C17 | H3 | 109.2° | 109.5° |
| C14 | C15 | C16 | 122.1° | 120.1° |
| C15 | C14 | H12 | 121.1° | 119.9° |
| C15 | C16 | C11 | 118.6° | 119.9° |
| C15 | C16 | H13 | 120.7° | 120.1° |
| N18 | C17 | H2 | 109.2° | 109.5° |
| N18 | C17 | H3 | 109.3° | 109.5° |
| C17 | N18 | H15 | 109.5° | 111.0° |
| C17 | N18 | H16 | 109.5° | 111.0° |
| C22 | C07 | C06 | 128.7° | 122.5° |
| C22 | C07 | C08 | 128.7° | 122.6° |
| C07 | C22 | H4 | 109.5° | 109.5° |
| C07 | C22 | H5 | 109.5° | 109.5° |
| C07 | C22 | H6 | 109.5° | 109.5° |
| C02 | C01 | C06 | 121.2° | 120.5° |
| C01 | C02 | C03 | 120.3° | 120.6° |
| C01 | C02 | CL1 | 119.9° | 119.7° |
| C02 | C01 | H7 | 119.4° | 119.8° |
| C01 | C06 | C05 | 119.9° | 118.8° |
| C01 | C06 | C07 | 117.7° | 129.4° |
| C06 | C01 | H7 | 119.4° | 119.7° |
| C03 | C02 | CL1 | 119.8° | 119.7° |
| C02 | C03 | C04 | 118.6° | 120.2° |
| C02 | C03 | H8 | 120.7° | 119.9° |
| C03 | C04 | C05 | 117.8° | 120.2° |
| C04 | C03 | H8 | 120.7° | 119.9° |
| C03 | C04 | H10 | 121.1° | 119.9° |
| C04 | C05 | C06 | 122.2° | 119.8° |
| C04 | C05 | S21 | 135.8° | 130.6° |
| C05 | C04 | H10 | 121.1° | 120.0° |
| C06 | C05 | S21 | 102.0° | 109.6° |
| C05 | C06 | C07 | 122.5° | 111.9° |
| C05 | S21 | C08 | 100.5° | 92.2° |
| C06 | C07 | C08 | 102.6° | 114.9° |
| C07 | C08 | S09 | 121.9° | 124.3° |
| C07 | C08 | S21 | 112.5° | 111.4° |
| S09 | C08 | S21 | 125.5° | 124.3° |
| C08 | S09 | N10 | 107.2° | 107.2° |
| C08 | S09 | O19 | 115.8° | 106.4° |
| C08 | S09 | O20 | 101.9° | 106.4° |
| C12 | C11 | C16 | 120.9° | 119.8° |
| C12 | C11 | N10 | 119.7° | 120.1° |
| C11 | C12 | H11 | 120.7° | 120.0° |
| C16 | C11 | N10 | 119.5° | 120.1° |
| C11 | C16 | H13 | 120.7° | 120.0° |
| C11 | N10 | S09 | 122.1° | 120.0° |
| C11 | N10 | H14 | 106.2° | 120.0° |
| N10 | S09 | O19 | 114.4° | 106.4° |
| N10 | S09 | O20 | 99.8° | 106.4° |
| S09 | N10 | H14 | 106.2° | 120.0° |
| O19 | S09 | O20 | 115.9° | 123.2° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H4 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H15 | N18 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.0° |
| C13 | C12 | C11 | N10 | 179.8° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 180.0° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| C17 | C15 | C14 | C16 | 180.0° | 180.0° |
| C15 | C17 | N18 | H2 | 120.2° | 119.9° |
| C15 | C17 | N18 | H3 | 120.1° | 120.0° |
| C17 | C15 | C16 | C11 | 179.8° | 180.0° |
| C15 | C17 | H2 | H3 | 119.6° | 120.0° |
| C17 | C15 | C14 | H12 | 0.0° | 0.0° |
| C17 | C15 | C16 | H13 | 0.2° | 0.0° |
| C15 | C17 | N18 | H15 | 180.0° | 56.0° |
| C15 | C17 | N18 | H16 | 60.0° | 180.0° |
| C14 | C15 | C17 | N18 | 74.2° | 90.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | C15 | C17 | H2 | 165.6° | 150.0° |
| C14 | C15 | C17 | H3 | 45.9° | 30.1° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C16 | C15 | C17 | N18 | 105.8° | 90.0° |
| C15 | C16 | C11 | C12 | 0.4° | 0.0° |
| C15 | C16 | C11 | H13 | 180.0° | 180.0° |
| C15 | C16 | C11 | N10 | 179.8° | 180.0° |
| C16 | C15 | C17 | H2 | 14.3° | 30.0° |
| C16 | C15 | C17 | H3 | 134.0° | 150.0° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| N18 | C17 | H2 | H3 | 119.6° | 120.0° |
| C17 | N18 | H15 | H16 | 120.0° | 123.9° |
| C22 | C07 | C06 | C01 | 0.2° | 0.0° |
| C22 | C07 | C06 | C05 | 180.0° | 179.9° |
| C22 | C07 | C06 | C08 | 179.3° | 179.9° |
| C22 | C07 | C08 | S09 | 1.8° | 0.1° |
| C22 | C07 | C08 | S21 | 179.6° | 179.9° |
| C07 | C22 | H4 | H5 | 120.0° | 120.0° |
| C07 | C22 | H4 | H6 | 120.0° | 120.0° |
| C07 | C22 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | C06 | H7 | 180.0° | 179.7° |
| C01 | C02 | C03 | CL1 | 179.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | C07 | 179.9° | 180.0° |
| C01 | C02 | C03 | H8 | 179.8° | 179.9° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | CL1 | 179.8° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | C07 | 179.8° | 180.0° |
| C01 | C06 | C05 | S21 | 179.7° | 180.0° |
| C01 | C06 | C07 | C08 | 179.5° | 180.0° |
| C02 | C03 | C04 | H8 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C03 | C02 | C01 | H7 | 179.7° | 179.7° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| CL1 | C02 | C03 | C04 | 180.0° | 179.9° |
| CL1 | C02 | C01 | H7 | 0.2° | 0.4° |
| CL1 | C02 | C03 | H8 | 0.0° | 0.0° |
| C03 | C04 | C05 | H10 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | S21 | 179.8° | 179.9° |
| C04 | C05 | C06 | S21 | 179.8° | 180.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C04 | C05 | S21 | C08 | 179.5° | 180.0° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 0.0° |
| C06 | C05 | S21 | C08 | 0.7° | 0.0° |
| C05 | C06 | C01 | H7 | 179.7° | 179.7° |
| C06 | C05 | C04 | H10 | 180.0° | 180.0° |
| S21 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | S21 | C08 | C07 | 1.2° | 0.0° |
| C05 | S21 | C08 | S09 | 178.9° | 180.0° |
| S21 | C05 | C04 | H10 | 0.2° | 0.0° |
| C06 | C07 | C08 | S09 | 178.9° | 180.0° |
| C06 | C07 | C08 | S21 | 1.1° | 0.0° |
| C06 | C07 | C22 | H4 | 89.6° | 96.5° |
| C06 | C07 | C22 | H5 | 150.4° | 143.5° |
| C06 | C07 | C22 | H6 | 30.4° | 23.5° |
| C07 | C06 | C01 | H7 | 0.1° | 0.3° |
| C07 | C08 | S09 | S21 | 177.5° | 180.0° |
| C07 | C08 | S09 | N10 | 61.4° | 83.4° |
| C07 | C08 | S09 | O19 | 67.6° | 163.0° |
| C07 | C08 | S09 | O20 | 165.7° | 30.1° |
| C08 | C07 | C22 | H4 | 89.6° | 83.6° |
| C08 | C07 | C22 | H5 | 30.4° | 36.4° |
| C08 | C07 | C22 | H6 | 150.5° | 156.4° |
| C08 | S09 | N10 | C11 | 94.0° | 65.0° |
| C08 | S09 | N10 | O19 | 129.7° | 113.5° |
| C08 | S09 | N10 | O20 | 105.8° | 113.5° |
| C08 | S09 | O19 | O20 | 119.3° | 122.9° |
| C08 | S09 | N10 | H14 | 27.8° | 115.0° |
| S21 | C08 | S09 | N10 | 116.1° | 96.5° |
| S21 | C08 | S09 | O19 | 114.9° | 17.0° |
| S21 | C08 | S09 | O20 | 11.8° | 149.9° |
| C12 | C11 | C16 | N10 | 179.4° | 180.0° |
| C12 | C11 | N10 | S09 | 127.1° | 45.0° |
| C11 | C12 | C13 | H1 | 179.9° | 179.7° |
| C12 | C11 | C16 | H13 | 179.6° | 180.0° |
| C12 | C11 | N10 | H14 | 5.4° | 135.0° |
| C16 | C11 | N10 | S09 | 53.5° | 135.0° |
| C16 | C11 | C12 | H11 | 179.7° | 180.0° |
| C16 | C11 | N10 | H14 | 175.2° | 45.0° |
| C11 | N10 | S09 | H14 | 121.7° | 180.0° |
| C11 | N10 | S09 | O19 | 35.8° | 48.5° |
| C11 | N10 | S09 | O20 | 160.2° | 178.5° |
| N10 | C11 | C12 | H11 | 0.2° | 0.1° |
| N10 | C11 | C16 | H13 | 0.2° | 0.1° |
| N10 | S09 | O19 | O20 | 115.4° | 123.0° |
| O19 | S09 | N10 | H14 | 157.5° | 131.5° |
| O20 | S09 | N10 | H14 | 78.1° | 1.5° |
| H1 | C13 | C12 | H11 | 0.1° | 0.3° |
| H1 | C13 | C14 | H12 | 0.0° | 0.3° |
| H2 | C17 | N18 | H15 | 59.8° | 63.9° |
| H2 | C17 | N18 | H16 | 179.8° | 60.0° |
| H3 | C17 | N18 | H15 | 59.9° | 176.0° |
| H3 | C17 | N18 | H16 | 60.1° | 60.0° |
| H4 | C22 | H5 | H6 | 120.0° | 120.0° |
| H8 | C03 | C04 | H10 | 0.0° | 0.1° |
