ZXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | S06 | sing | 1.76Å | 1.60Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.40Å | Aromatic |
| S06 | C05 | sing | 1.71Å | 1.59Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.46Å | Aromatic |
| N04 | C05 | doub | 1.30Å | 1.39Å | Aromatic |
| C05 | N07 | sing | 1.39Å | 1.47Å | |
| N07 | C08 | sing | 1.35Å | 1.49Å | |
| O09 | C08 | doub | 1.22Å | 1.21Å | |
| C21 | N19 | sing | 1.47Å | 1.49Å | |
| C08 | C10 | sing | 1.47Å | 1.55Å | |
| C15 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| O17 | S16 | doub | 1.42Å | 1.41Å | |
| N19 | S16 | sing | 1.66Å | 1.75Å | |
| N19 | C20 | sing | 1.46Å | 1.50Å | |
| C23 | N22 | sing | 1.49Å | 1.63Å | |
| C23 | C24 | sing | 1.55Å | 1.35Å | |
| S16 | C14 | sing | 1.76Å | 1.80Å | |
| S16 | O18 | doub | 1.42Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | N22 | sing | 1.39Å | 1.45Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N22 | C26 | sing | 1.48Å | 1.33Å | |
| C24 | C25 | sing | 1.55Å | 1.56Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.54Å | 1.59Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| N07 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | S06 | 124.5° | 126.0° |
| C01 | C02 | C03 | 125.4° | 126.0° |
| C02 | C01 | H13 | 109.5° | 109.5° |
| C02 | C01 | H14 | 109.5° | 109.5° |
| C02 | C01 | H15 | 109.4° | 109.5° |
| S06 | C02 | C03 | 110.2° | 108.0° |
| C02 | S06 | C05 | 99.1° | 90.4° |
| C02 | C03 | N04 | 109.9° | 114.6° |
| C02 | C03 | H16 | 125.1° | 122.6° |
| S06 | C05 | N04 | 110.1° | 110.1° |
| S06 | C05 | N07 | 124.8° | 125.0° |
| C03 | N04 | C05 | 110.7° | 116.9° |
| N04 | C03 | H16 | 125.0° | 122.8° |
| N04 | C05 | N07 | 125.0° | 124.9° |
| C05 | N07 | C08 | 110.2° | 120.0° |
| C05 | N07 | H22 | 124.9° | 120.0° |
| N07 | C08 | O09 | 120.5° | 120.0° |
| N07 | C08 | C10 | 119.4° | 120.0° |
| C08 | N07 | H22 | 124.9° | 120.0° |
| O09 | C08 | C10 | 120.1° | 120.0° |
| C21 | N19 | S16 | 108.9° | 120.0° |
| C21 | N19 | C20 | 108.9° | 120.0° |
| N19 | C21 | H6 | 109.5° | 109.5° |
| N19 | C21 | H7 | 109.5° | 109.5° |
| N19 | C21 | H8 | 109.5° | 109.5° |
| C08 | C10 | C15 | 120.1° | 120.2° |
| C08 | C10 | C11 | 119.7° | 120.2° |
| C10 | C15 | C14 | 119.8° | 119.9° |
| C15 | C10 | C11 | 120.2° | 119.6° |
| C10 | C15 | H2 | 120.1° | 120.0° |
| C15 | C14 | S16 | 120.5° | 119.8° |
| C15 | C14 | C13 | 120.0° | 120.4° |
| C14 | C15 | H2 | 120.1° | 120.1° |
| C10 | C11 | N22 | 119.8° | 120.2° |
| C10 | C11 | C12 | 119.9° | 119.6° |
| O17 | S16 | N19 | 111.0° | 106.4° |
| O17 | S16 | C14 | 111.4° | 106.4° |
| O17 | S16 | O18 | 101.1° | 123.2° |
| S16 | N19 | C20 | 108.7° | 120.0° |
| N19 | S16 | C14 | 111.3° | 107.2° |
| N19 | S16 | O18 | 110.7° | 106.4° |
| N19 | C20 | H3 | 109.5° | 109.5° |
| N19 | C20 | H4 | 109.5° | 109.5° |
| N19 | C20 | H5 | 109.5° | 109.5° |
| N22 | C23 | C24 | 103.7° | 103.2° |
| C23 | N22 | C11 | 111.0° | 111.0° |
| C23 | N22 | C26 | 107.6° | 105.9° |
| N22 | C23 | H18 | 110.9° | 110.7° |
| N22 | C23 | H19 | 110.9° | 110.6° |
| C23 | C24 | C25 | 105.5° | 102.9° |
| C23 | C24 | H9 | 110.5° | 110.7° |
| C23 | C24 | H10 | 110.4° | 110.9° |
| C24 | C23 | H18 | 110.9° | 110.6° |
| C24 | C23 | H19 | 110.9° | 110.7° |
| C14 | S16 | O18 | 110.9° | 106.4° |
| S16 | C14 | C13 | 119.6° | 119.8° |
| C14 | C13 | C12 | 120.3° | 120.5° |
| C14 | C13 | H1 | 119.8° | 119.8° |
| N22 | C11 | C12 | 120.3° | 120.1° |
| C11 | N22 | C26 | 110.3° | 111.1° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | H17 | 120.1° | 120.0° |
| N22 | C26 | C25 | 103.7° | 107.1° |
| N22 | C26 | H11 | 110.9° | 109.9° |
| N22 | C26 | H12 | 110.9° | 110.1° |
| C24 | C25 | C26 | 106.0° | 105.1° |
| C25 | C24 | H9 | 110.5° | 110.7° |
| C25 | C24 | H10 | 110.5° | 110.7° |
| C24 | C25 | H20 | 110.3° | 110.3° |
| C24 | C25 | H21 | 110.3° | 110.3° |
| C12 | C13 | H1 | 119.8° | 119.7° |
| C13 | C12 | H17 | 120.1° | 120.0° |
| C25 | C26 | H11 | 110.9° | 109.9° |
| C25 | C26 | H12 | 110.9° | 109.9° |
| C26 | C25 | H20 | 110.3° | 110.3° |
| C26 | C25 | H21 | 110.3° | 110.3° |
| H3 | C20 | H4 | 109.4° | 109.4° |
| H3 | C20 | H5 | 109.5° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H6 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H9 | C24 | H10 | 109.5° | 110.7° |
| H11 | C26 | H12 | 109.5° | 109.9° |
| H13 | C01 | H14 | 109.4° | 109.4° |
| H13 | C01 | H15 | 109.4° | 109.5° |
| H14 | C01 | H15 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 110.8° |
| H20 | C25 | H21 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | S06 | C03 | 180.0° | 179.7° |
| C01 | C02 | S06 | C05 | 179.9° | 180.0° |
| C01 | C02 | C03 | N04 | 179.9° | 180.0° |
| C02 | C01 | H13 | H14 | 120.0° | 120.0° |
| C02 | C01 | H13 | H15 | 120.0° | 120.1° |
| C02 | C01 | H14 | H15 | 120.0° | 120.0° |
| C01 | C02 | C03 | H16 | 0.1° | 0.1° |
| S06 | C02 | C03 | N04 | 0.1° | 0.3° |
| C02 | S06 | C05 | N04 | 0.0° | 0.3° |
| C02 | S06 | C05 | N07 | 179.6° | 180.0° |
| S06 | C02 | C01 | H13 | 0.0° | 0.0° |
| S06 | C02 | C01 | H14 | 120.0° | 119.9° |
| S06 | C02 | C01 | H15 | 120.0° | 120.1° |
| S06 | C02 | C03 | H16 | 179.9° | 179.8° |
| C03 | C02 | S06 | C05 | 0.1° | 0.3° |
| C02 | C03 | N04 | H16 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H13 | 180.0° | 179.6° |
| C03 | C02 | C01 | H14 | 60.0° | 59.7° |
| C03 | C02 | C01 | H15 | 60.0° | 60.3° |
| S06 | C05 | N04 | C03 | 0.0° | 0.2° |
| S06 | C05 | N04 | N07 | 179.6° | 179.7° |
| S06 | C05 | N07 | C08 | 70.8° | 179.7° |
| S06 | C05 | N07 | H22 | 109.2° | 0.3° |
| C03 | N04 | C05 | N07 | 179.6° | 180.0° |
| N04 | C05 | N07 | C08 | 109.6° | 0.1° |
| C05 | N04 | C03 | H16 | 179.9° | 180.0° |
| N04 | C05 | N07 | H22 | 70.4° | 179.9° |
| C05 | N07 | C08 | H22 | 180.0° | 180.0° |
| C05 | N07 | C08 | O09 | 0.2° | 0.0° |
| C05 | N07 | C08 | C10 | 179.8° | 180.0° |
| N07 | C08 | O09 | C10 | 180.0° | 180.0° |
| N07 | C08 | C10 | C15 | 27.2° | 0.3° |
| N07 | C08 | C10 | C11 | 153.1° | 180.0° |
| O09 | C08 | C10 | C15 | 152.8° | 179.7° |
| O09 | C08 | C10 | C11 | 27.0° | 0.0° |
| O09 | C08 | N07 | H22 | 179.8° | 180.0° |
| C21 | N19 | S16 | O17 | 32.1° | 23.5° |
| C21 | N19 | S16 | C20 | 118.6° | 180.0° |
| C21 | N19 | S16 | C14 | 92.5° | 90.0° |
| C21 | N19 | S16 | O18 | 143.6° | 156.4° |
| C21 | N19 | C20 | H3 | 180.0° | 90.0° |
| C21 | N19 | C20 | H4 | 60.0° | 150.0° |
| C21 | N19 | C20 | H5 | 60.0° | 30.0° |
| N19 | C21 | H6 | H7 | 120.0° | 120.0° |
| N19 | C21 | H6 | H8 | 120.0° | 120.0° |
| N19 | C21 | H7 | H8 | 120.0° | 120.0° |
| C08 | C10 | C15 | C11 | 179.8° | 179.7° |
| C08 | C10 | C15 | C14 | 179.9° | 179.7° |
| C08 | C10 | C11 | N22 | 0.4° | 0.3° |
| C08 | C10 | C11 | C12 | 179.9° | 179.7° |
| C08 | C10 | C15 | H2 | 0.1° | 0.3° |
| C10 | C08 | N07 | H22 | 0.2° | 0.0° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C10 | C15 | C14 | S16 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | N22 | 179.8° | 180.0° |
| C15 | C10 | C11 | C12 | 0.3° | 0.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C15 | C14 | S16 | O17 | 29.8° | 156.5° |
| C15 | C14 | S16 | N19 | 94.7° | 90.0° |
| C15 | C14 | S16 | C13 | 179.7° | 180.0° |
| C15 | C14 | S16 | O18 | 141.6° | 23.5° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H1 | 179.8° | 180.0° |
| C10 | C11 | N22 | C23 | 102.6° | 120.0° |
| C10 | C11 | N22 | C12 | 179.5° | 180.0° |
| C10 | C11 | N22 | C26 | 138.1° | 122.6° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C15 | H2 | 179.9° | 180.0° |
| C10 | C11 | C12 | H17 | 179.8° | 180.0° |
| O17 | S16 | N19 | C14 | 124.7° | 113.5° |
| O17 | S16 | N19 | O18 | 111.4° | 132.9° |
| O17 | S16 | N19 | C20 | 86.4° | 156.4° |
| O17 | S16 | C14 | O18 | 111.8° | 132.9° |
| O17 | S16 | C14 | C13 | 149.9° | 23.5° |
| N19 | S16 | C14 | O18 | 123.8° | 113.5° |
| N19 | S16 | C14 | C13 | 85.7° | 90.0° |
| S16 | N19 | C20 | H3 | 61.4° | 90.0° |
| S16 | N19 | C20 | H4 | 58.5° | 30.0° |
| S16 | N19 | C20 | H5 | 178.5° | 150.0° |
| S16 | N19 | C21 | H6 | 180.0° | 60.0° |
| S16 | N19 | C21 | H7 | 60.0° | 180.0° |
| S16 | N19 | C21 | H8 | 60.0° | 60.0° |
| C20 | N19 | S16 | C14 | 148.9° | 90.0° |
| C20 | N19 | S16 | O18 | 25.0° | 23.5° |
| N19 | C20 | H3 | H4 | 120.0° | 120.1° |
| N19 | C20 | H3 | H5 | 120.0° | 120.0° |
| N19 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | N19 | C21 | H6 | 61.6° | 120.0° |
| C20 | N19 | C21 | H7 | 58.4° | 0.0° |
| C20 | N19 | C21 | H8 | 178.4° | 120.0° |
| N22 | C23 | C24 | H18 | 119.1° | 118.4° |
| N22 | C23 | C24 | H19 | 119.1° | 118.4° |
| C23 | N22 | C11 | C26 | 119.3° | 117.5° |
| C23 | N22 | C11 | C12 | 77.9° | 60.0° |
| N22 | C23 | C24 | C25 | 29.7° | 37.4° |
| C23 | N22 | C26 | C25 | 28.0° | 25.3° |
| N22 | C23 | C24 | H9 | 149.0° | 155.7° |
| N22 | C23 | C24 | H10 | 89.7° | 81.0° |
| C23 | N22 | C26 | H11 | 147.0° | 94.0° |
| C23 | N22 | C26 | H12 | 91.1° | 144.8° |
| N22 | C23 | H18 | H19 | 122.7° | 123.1° |
| C24 | C23 | N22 | C11 | 160.5° | 159.8° |
| C24 | C23 | N22 | C26 | 39.7° | 39.2° |
| C23 | C24 | C25 | H9 | 119.4° | 118.3° |
| C23 | C24 | C25 | H10 | 119.4° | 118.6° |
| C23 | C24 | C25 | C26 | 14.8° | 22.0° |
| C23 | C24 | H9 | H10 | 121.8° | 123.4° |
| C24 | C23 | H18 | H19 | 122.7° | 123.1° |
| C23 | C24 | C25 | H20 | 104.6° | 96.9° |
| C23 | C24 | C25 | H21 | 134.3° | 140.9° |
| S16 | C14 | C13 | C12 | 179.9° | 180.0° |
| S16 | C14 | C13 | H1 | 0.1° | 0.0° |
| S16 | C14 | C15 | H2 | 0.2° | 0.0° |
| O18 | S16 | C14 | C13 | 38.1° | 156.5° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C13 | C12 | H17 | 180.0° | 180.0° |
| N22 | C11 | C12 | C13 | 179.7° | 180.0° |
| C11 | N22 | C26 | C25 | 149.3° | 145.9° |
| C11 | N22 | C26 | H11 | 91.7° | 26.5° |
| C11 | N22 | C26 | H12 | 30.2° | 94.7° |
| N22 | C11 | C12 | H17 | 0.3° | 0.0° |
| C11 | N22 | C23 | H18 | 41.4° | 81.9° |
| C11 | N22 | C23 | H19 | 80.4° | 41.4° |
| C12 | C11 | N22 | C26 | 41.4° | 57.4° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| N22 | C26 | C25 | C24 | 10.5° | 1.2° |
| N22 | C26 | C25 | H11 | 119.1° | 119.3° |
| N22 | C26 | C25 | H12 | 119.0° | 119.6° |
| N22 | C26 | H11 | H12 | 122.7° | 121.3° |
| C26 | N22 | C23 | H18 | 79.4° | 157.6° |
| C26 | N22 | C23 | H19 | 158.7° | 79.2° |
| N22 | C26 | C25 | H20 | 130.0° | 120.1° |
| N22 | C26 | C25 | H21 | 108.9° | 117.7° |
| C24 | C25 | C26 | H20 | 119.4° | 118.9° |
| C24 | C25 | C26 | H21 | 119.5° | 118.9° |
| C25 | C24 | H9 | H10 | 121.9° | 123.2° |
| C24 | C25 | C26 | H11 | 129.6° | 118.1° |
| C24 | C25 | C26 | H12 | 108.5° | 120.8° |
| C25 | C24 | C23 | H18 | 89.4° | 155.8° |
| C25 | C24 | C23 | H19 | 148.7° | 81.0° |
| C24 | C25 | H20 | H21 | 121.6° | 122.2° |
| C26 | C25 | C24 | H9 | 134.2° | 140.3° |
| C26 | C25 | C24 | H10 | 104.6° | 96.6° |
| C25 | C26 | H11 | H12 | 122.7° | 121.1° |
| C26 | C25 | H20 | H21 | 121.6° | 122.1° |
| H1 | C13 | C12 | H17 | 0.0° | 0.0° |
| H3 | C20 | H4 | H5 | 120.0° | 119.9° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H9 | C24 | C23 | H18 | 30.0° | 85.9° |
| H9 | C24 | C23 | H19 | 91.9° | 37.4° |
| H9 | C24 | C25 | H20 | 14.7° | 21.4° |
| H9 | C24 | C25 | H21 | 106.4° | 100.8° |
| H10 | C24 | C23 | H18 | 151.2° | 37.4° |
| H10 | C24 | C23 | H19 | 29.3° | 160.6° |
| H10 | C24 | C25 | H20 | 136.0° | 144.5° |
| H10 | C24 | C25 | H21 | 14.9° | 22.3° |
| H11 | C26 | C25 | H20 | 111.0° | 0.8° |
| H11 | C26 | C25 | H21 | 10.2° | 123.0° |
| H12 | C26 | C25 | H20 | 10.9° | 120.3° |
| H12 | C26 | C25 | H21 | 132.0° | 1.9° |
| H13 | C01 | H14 | H15 | 120.0° | 120.0° |
