C2V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | doub | 1.34Å | 1.37Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | S13 | sing | 1.76Å | 1.71Å | Aromatic |
| C16 | C09 | doub | 1.35Å | 1.39Å | Aromatic |
| C09 | S13 | sing | 1.76Å | 1.71Å | Aromatic |
| C09 | C05 | sing | 1.48Å | 1.46Å | |
| C26 | N21 | sing | 1.47Å | 1.48Å | |
| C26 | C22 | sing | 1.53Å | 1.54Å | |
| C10 | C05 | sing | 1.41Å | 1.50Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.34Å | Aromatic |
| C05 | N02 | doub | 1.32Å | 1.30Å | Aromatic |
| N21 | C28 | sing | 1.47Å | 1.47Å | |
| N21 | C27 | sing | 1.47Å | 1.47Å | |
| C22 | N20 | sing | 1.46Å | 1.46Å | |
| C11 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| N02 | N01 | sing | 1.40Å | 1.36Å | Aromatic |
| N20 | C12 | sing | 1.35Å | 1.38Å | |
| N01 | C04 | sing | 1.37Å | 1.38Å | Aromatic |
| N01 | C03 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | N06 | doub | 1.33Å | 1.31Å | Aromatic |
| C12 | O18 | doub | 1.22Å | 1.23Å | |
| C12 | C15 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| N06 | C07 | sing | 1.33Å | 1.37Å | Aromatic |
| C03 | C08 | sing | 1.48Å | 1.47Å | |
| C03 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| N20 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C19 | C16 | 111.9° | 115.1° |
| C19 | C17 | S13 | 111.9° | 109.7° |
| C19 | C17 | H2 | 124.1° | 125.2° |
| C17 | C19 | H15 | 124.0° | 122.5° |
| C19 | C16 | C09 | 112.7° | 114.7° |
| C19 | C16 | H14 | 123.7° | 122.7° |
| C16 | C19 | H15 | 124.0° | 122.4° |
| C17 | S13 | C09 | 92.7° | 91.0° |
| S13 | C17 | H2 | 124.0° | 125.1° |
| C16 | C09 | S13 | 110.8° | 109.5° |
| C16 | C09 | C05 | 127.7° | 125.3° |
| C09 | C16 | H14 | 123.6° | 122.7° |
| S13 | C09 | C05 | 121.5° | 125.2° |
| C09 | C05 | C10 | 120.9° | 119.7° |
| C09 | C05 | N02 | 115.6° | 119.7° |
| N21 | C26 | C22 | 115.7° | 109.4° |
| C26 | N21 | C28 | 113.8° | 111.0° |
| C26 | N21 | C27 | 111.9° | 111.0° |
| N21 | C26 | H6 | 107.9° | 109.5° |
| N21 | C26 | H7 | 107.9° | 109.5° |
| C26 | C22 | N20 | 110.9° | 109.5° |
| C26 | C22 | H3 | 109.1° | 109.5° |
| C26 | C22 | H4 | 109.1° | 109.5° |
| C22 | C26 | H6 | 107.9° | 109.5° |
| C22 | C26 | H7 | 107.9° | 109.4° |
| C05 | C10 | C11 | 117.6° | 120.1° |
| C10 | C05 | N02 | 123.5° | 120.6° |
| C05 | C10 | H1 | 121.2° | 119.9° |
| C10 | C11 | C04 | 119.8° | 119.3° |
| C11 | C10 | H1 | 121.2° | 120.0° |
| C10 | C11 | H12 | 120.1° | 120.4° |
| C05 | N02 | N01 | 115.7° | 120.5° |
| C28 | N21 | C27 | 110.5° | 111.0° |
| N21 | C28 | H8 | 109.5° | 109.5° |
| N21 | C28 | H9 | 109.5° | 109.4° |
| N21 | C28 | H10 | 109.5° | 109.5° |
| N21 | C27 | H18 | 109.5° | 109.4° |
| N21 | C27 | H19 | 109.5° | 109.4° |
| N21 | C27 | H20 | 109.5° | 109.5° |
| C22 | N20 | C12 | 121.3° | 120.0° |
| N20 | C22 | H3 | 109.1° | 109.4° |
| N20 | C22 | H4 | 109.1° | 109.5° |
| C22 | N20 | H21 | 119.3° | 120.0° |
| C11 | C04 | N01 | 117.7° | 119.3° |
| C11 | C04 | N06 | 130.6° | 132.2° |
| C04 | C11 | H12 | 120.1° | 120.3° |
| N02 | N01 | C04 | 125.7° | 120.2° |
| N02 | N01 | C03 | 126.9° | 132.8° |
| N20 | C12 | O18 | 124.3° | 120.0° |
| N20 | C12 | C15 | 117.0° | 120.0° |
| C12 | N20 | H21 | 119.4° | 120.0° |
| C04 | N01 | C03 | 107.4° | 107.1° |
| N01 | C04 | N06 | 111.7° | 108.5° |
| N01 | C03 | C08 | 128.6° | 126.6° |
| N01 | C03 | C07 | 103.4° | 106.7° |
| C04 | N06 | C07 | 104.9° | 109.5° |
| O18 | C12 | C15 | 118.7° | 120.0° |
| C12 | C15 | C14 | 119.4° | 120.1° |
| C12 | C15 | C24 | 120.4° | 120.1° |
| C15 | C14 | C08 | 120.4° | 119.7° |
| C14 | C15 | C24 | 120.2° | 119.8° |
| C15 | C14 | H13 | 119.8° | 120.1° |
| C14 | C08 | C03 | 123.1° | 120.1° |
| C14 | C08 | C23 | 118.1° | 119.9° |
| C08 | C14 | H13 | 119.8° | 120.2° |
| N06 | C07 | C03 | 112.6° | 108.3° |
| N06 | C07 | H11 | 123.7° | 125.8° |
| C08 | C03 | C07 | 128.0° | 126.6° |
| C03 | C08 | C23 | 118.8° | 120.1° |
| C03 | C07 | H11 | 123.7° | 125.9° |
| C15 | C24 | C25 | 119.8° | 120.2° |
| C15 | C24 | H5 | 120.1° | 119.9° |
| C08 | C23 | C25 | 121.5° | 120.1° |
| C08 | C23 | H16 | 119.3° | 119.9° |
| C24 | C25 | C23 | 119.9° | 120.3° |
| C25 | C24 | H5 | 120.1° | 119.9° |
| C24 | C25 | H17 | 120.0° | 119.9° |
| C25 | C23 | H16 | 119.2° | 120.0° |
| C23 | C25 | H17 | 120.0° | 119.8° |
| H3 | C22 | H4 | 109.5° | 109.4° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.4° | 109.5° |
| H18 | C27 | H20 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C19 | C16 | H15 | 180.0° | 180.0° |
| C19 | C17 | S13 | H2 | 180.0° | 179.8° |
| C17 | C19 | C16 | C09 | 0.4° | 0.3° |
| C19 | C17 | S13 | C09 | 0.2° | 0.2° |
| C17 | C19 | C16 | H14 | 179.6° | 179.9° |
| C16 | C19 | C17 | S13 | 0.1° | 0.0° |
| C19 | C16 | C09 | H14 | 180.0° | 179.5° |
| C19 | C16 | C09 | S13 | 0.6° | 0.5° |
| C19 | C16 | C09 | C05 | 179.2° | 179.9° |
| C16 | C19 | C17 | H2 | 180.0° | 179.8° |
| C17 | S13 | C09 | C16 | 0.5° | 0.4° |
| C17 | S13 | C09 | C05 | 179.2° | 180.0° |
| S13 | C17 | C19 | H15 | 179.9° | 180.0° |
| C16 | C09 | S13 | C05 | 178.7° | 179.6° |
| C16 | C09 | C05 | C10 | 6.3° | 179.6° |
| C16 | C09 | C05 | N02 | 174.9° | 0.5° |
| C09 | C16 | C19 | H15 | 179.6° | 179.7° |
| S13 | C09 | C05 | C10 | 172.2° | 0.0° |
| S13 | C09 | C05 | N02 | 6.6° | 179.9° |
| C09 | S13 | C17 | H2 | 179.8° | 180.0° |
| S13 | C09 | C16 | H14 | 179.4° | 180.0° |
| C09 | C05 | C10 | N02 | 178.7° | 180.0° |
| C09 | C05 | C10 | C11 | 179.2° | 180.0° |
| C09 | C05 | N02 | N01 | 179.2° | 180.0° |
| C09 | C05 | C10 | H1 | 0.8° | 0.3° |
| C05 | C09 | C16 | H14 | 0.8° | 0.4° |
| N21 | C26 | C22 | H6 | 120.9° | 120.0° |
| N21 | C26 | C22 | H7 | 120.9° | 120.0° |
| C26 | N21 | C28 | C27 | 126.8° | 123.9° |
| N21 | C26 | C22 | N20 | 68.2° | 180.0° |
| N21 | C26 | C22 | H3 | 52.0° | 60.0° |
| N21 | C26 | C22 | H4 | 171.5° | 60.0° |
| N21 | C26 | H6 | H7 | 117.1° | 120.0° |
| C26 | N21 | C28 | H8 | 180.0° | 60.0° |
| C26 | N21 | C28 | H9 | 60.0° | 180.0° |
| C26 | N21 | C28 | H10 | 60.0° | 60.1° |
| C26 | N21 | C27 | H18 | 180.0° | 60.1° |
| C26 | N21 | C27 | H19 | 60.0° | 180.0° |
| C26 | N21 | C27 | H20 | 60.0° | 60.0° |
| C22 | C26 | N21 | C28 | 86.3° | 170.1° |
| C22 | C26 | N21 | C27 | 39.8° | 66.1° |
| C26 | C22 | N20 | H3 | 120.2° | 120.0° |
| C26 | C22 | N20 | H4 | 120.2° | 120.1° |
| C26 | C22 | N20 | C12 | 112.6° | 180.0° |
| C26 | C22 | H3 | H4 | 119.3° | 120.1° |
| C22 | C26 | H6 | H7 | 117.2° | 120.0° |
| C26 | C22 | N20 | H21 | 67.4° | 0.0° |
| C05 | C10 | C11 | H1 | 180.0° | 179.7° |
| C05 | C10 | C11 | C04 | 0.1° | 0.0° |
| C10 | C05 | N02 | N01 | 0.4° | 0.0° |
| C05 | C10 | C11 | H12 | 179.9° | 180.0° |
| C11 | C10 | C05 | N02 | 0.5° | 0.0° |
| C10 | C11 | C04 | H12 | 180.0° | 180.0° |
| C10 | C11 | C04 | N01 | 0.3° | 0.1° |
| C10 | C11 | C04 | N06 | 179.9° | 179.9° |
| C05 | N02 | N01 | C04 | 0.0° | 0.1° |
| C05 | N02 | N01 | C03 | 179.9° | 180.0° |
| N02 | C05 | C10 | H1 | 179.5° | 179.7° |
| C28 | N21 | C26 | H6 | 152.8° | 50.0° |
| C28 | N21 | C26 | H7 | 34.6° | 70.0° |
| N21 | C28 | H8 | H9 | 120.0° | 120.0° |
| N21 | C28 | H8 | H10 | 120.0° | 120.0° |
| N21 | C28 | H9 | H10 | 120.0° | 119.9° |
| C28 | N21 | C27 | H18 | 52.2° | 176.1° |
| C28 | N21 | C27 | H19 | 172.1° | 56.1° |
| C28 | N21 | C27 | H20 | 67.9° | 63.9° |
| C27 | N21 | C26 | H6 | 81.1° | 173.9° |
| C27 | N21 | C26 | H7 | 160.7° | 53.9° |
| C27 | N21 | C28 | H8 | 53.2° | 63.9° |
| C27 | N21 | C28 | H9 | 66.8° | 56.1° |
| C27 | N21 | C28 | H10 | 173.2° | 176.1° |
| N21 | C27 | H18 | H19 | 120.0° | 119.9° |
| N21 | C27 | H18 | H20 | 120.0° | 120.0° |
| N21 | C27 | H19 | H20 | 120.0° | 120.0° |
| C22 | N20 | C12 | H21 | 180.0° | 180.0° |
| C22 | N20 | C12 | O18 | 0.6° | 0.0° |
| C22 | N20 | C12 | C15 | 179.2° | 180.0° |
| N20 | C22 | H3 | H4 | 119.3° | 120.0° |
| N20 | C22 | C26 | H6 | 170.8° | 60.0° |
| N20 | C22 | C26 | H7 | 52.6° | 60.1° |
| C11 | C04 | N01 | N02 | 0.4° | 0.1° |
| C11 | C04 | N01 | N06 | 179.7° | 180.0° |
| C11 | C04 | N01 | C03 | 179.7° | 180.0° |
| C11 | C04 | N06 | C07 | 179.8° | 180.0° |
| C04 | C11 | C10 | H1 | 179.9° | 179.7° |
| N02 | N01 | C04 | C03 | 179.9° | 179.9° |
| N02 | N01 | C04 | N06 | 180.0° | 179.9° |
| N02 | N01 | C03 | C08 | 1.4° | 0.0° |
| N02 | N01 | C03 | C07 | 179.4° | 179.9° |
| N20 | C12 | O18 | C15 | 179.7° | 180.0° |
| N20 | C12 | C15 | C14 | 15.3° | 179.7° |
| N20 | C12 | C15 | C24 | 165.6° | 0.0° |
| C12 | N20 | C22 | H3 | 7.6° | 60.0° |
| C12 | N20 | C22 | H4 | 127.1° | 59.9° |
| N01 | C04 | N06 | C07 | 0.6° | 0.0° |
| C04 | N01 | C03 | C08 | 178.4° | 179.9° |
| C04 | N01 | C03 | C07 | 0.4° | 0.0° |
| N01 | C04 | C11 | H12 | 179.7° | 180.0° |
| C03 | N01 | C04 | N06 | 0.1° | 0.0° |
| N01 | C03 | C08 | C14 | 8.4° | 179.2° |
| N01 | C03 | C07 | N06 | 0.8° | 0.0° |
| N01 | C03 | C08 | C07 | 177.5° | 179.9° |
| N01 | C03 | C08 | C23 | 169.7° | 0.0° |
| N01 | C03 | C07 | H11 | 179.2° | 179.9° |
| C04 | N06 | C07 | C03 | 0.9° | 0.0° |
| C04 | N06 | C07 | H11 | 179.1° | 179.9° |
| N06 | C04 | C11 | H12 | 0.1° | 0.0° |
| O18 | C12 | C15 | C14 | 164.5° | 0.3° |
| O18 | C12 | C15 | C24 | 14.7° | 180.0° |
| O18 | C12 | N20 | H21 | 179.4° | 180.0° |
| C12 | C15 | C14 | C24 | 179.1° | 179.7° |
| C12 | C15 | C14 | C08 | 179.8° | 179.7° |
| C12 | C15 | C24 | C25 | 179.5° | 180.0° |
| C12 | C15 | C24 | H5 | 0.4° | 0.0° |
| C12 | C15 | C14 | H13 | 0.1° | 0.3° |
| C15 | C12 | N20 | H21 | 0.8° | 0.0° |
| C15 | C14 | C08 | H13 | 180.0° | 179.9° |
| C15 | C14 | C08 | C03 | 179.3° | 179.7° |
| C15 | C14 | C08 | C23 | 1.3° | 0.5° |
| C14 | C15 | C24 | C25 | 0.4° | 0.2° |
| C14 | C15 | C24 | H5 | 179.6° | 179.7° |
| C14 | C08 | C03 | C23 | 178.0° | 179.2° |
| C14 | C08 | C03 | C07 | 174.1° | 0.7° |
| C08 | C14 | C15 | C24 | 1.1° | 0.0° |
| C14 | C08 | C23 | C25 | 1.0° | 0.8° |
| C14 | C08 | C23 | H16 | 179.1° | 179.2° |
| N06 | C07 | C03 | C08 | 178.8° | 179.9° |
| N06 | C07 | C03 | H11 | 180.0° | 179.9° |
| C03 | C08 | C23 | C25 | 179.1° | 180.0° |
| C08 | C03 | C07 | H11 | 1.2° | 0.0° |
| C03 | C08 | C14 | H13 | 0.7° | 0.2° |
| C03 | C08 | C23 | H16 | 1.0° | 0.0° |
| C07 | C03 | C08 | C23 | 7.9° | 180.0° |
| C15 | C24 | C25 | H5 | 180.0° | 179.9° |
| C15 | C24 | C25 | C23 | 0.1° | 0.1° |
| C24 | C15 | C14 | H13 | 179.0° | 179.9° |
| C15 | C24 | C25 | H17 | 179.9° | 180.0° |
| C08 | C23 | C25 | C24 | 0.4° | 0.6° |
| C08 | C23 | C25 | H16 | 180.0° | 180.0° |
| C23 | C08 | C14 | H13 | 178.7° | 179.4° |
| C08 | C23 | C25 | H17 | 179.6° | 179.5° |
| C24 | C25 | C23 | H17 | 180.0° | 179.9° |
| C24 | C25 | C23 | H16 | 179.7° | 179.5° |
| C23 | C25 | C24 | H5 | 179.9° | 180.0° |
| H1 | C10 | C11 | H12 | 0.1° | 0.3° |
| H2 | C17 | C19 | H15 | 0.1° | 0.2° |
| H3 | C22 | C26 | H6 | 69.0° | 60.0° |
| H3 | C22 | C26 | H7 | 172.8° | 180.0° |
| H3 | C22 | N20 | H21 | 172.4° | 120.0° |
| H4 | C22 | C26 | H6 | 50.6° | 180.0° |
| H4 | C22 | C26 | H7 | 67.6° | 60.0° |
| H4 | C22 | N20 | H21 | 52.9° | 120.0° |
| H5 | C24 | C25 | H17 | 0.1° | 0.1° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H14 | C16 | C19 | H15 | 0.5° | 0.1° |
| H16 | C23 | C25 | H17 | 0.4° | 0.5° |
| H18 | C27 | H19 | H20 | 120.0° | 120.1° |
