QDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | S14 | sing | 1.81Å | 1.79Å | |
| S14 | C13 | sing | 1.76Å | 1.78Å | |
| C13 | N12 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | N16 | sing | 1.33Å | 1.35Å | Aromatic |
| N12 | C05 | sing | 1.33Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.55Å | 1.53Å | |
| C23 | C19 | sing | 1.54Å | 1.55Å | |
| N16 | C17 | doub | 1.33Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.55Å | 1.52Å | |
| C05 | N06 | sing | 1.39Å | 1.38Å | |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| N06 | C07 | sing | 1.47Å | 1.48Å | |
| C17 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | N18 | sing | 1.39Å | 1.39Å | |
| C19 | N18 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C04 | N02 | sing | 1.48Å | 1.44Å | |
| O01 | N02 | doub | 1.22Å | 1.20Å | |
| C21 | C20 | sing | 1.54Å | 1.53Å | |
| C11 | C07 | sing | 1.54Å | 1.55Å | |
| C11 | C10 | sing | 1.55Å | 1.52Å | |
| N02 | O03 | sing | 1.22Å | 1.21Å | |
| C07 | C08 | sing | 1.54Å | 1.55Å | |
| C10 | C09 | sing | 1.55Å | 1.52Å | |
| C08 | C09 | sing | 1.54Å | 1.53Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| N06 | H22 | sing | 0.97Å | 1.00Å | |
| N18 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | S14 | C13 | 112.2° | 100.0° |
| S14 | C15 | H10 | 109.5° | 109.5° |
| S14 | C15 | H11 | 109.5° | 109.5° |
| S14 | C15 | H12 | 109.5° | 109.5° |
| S14 | C13 | N12 | 113.3° | 119.2° |
| S14 | C13 | N16 | 116.5° | 119.2° |
| N12 | C13 | N16 | 130.2° | 121.7° |
| C13 | N12 | C05 | 115.8° | 120.8° |
| C13 | N16 | C17 | 115.3° | 120.8° |
| N12 | C05 | N06 | 119.4° | 120.4° |
| N12 | C05 | C04 | 117.9° | 119.1° |
| C22 | C23 | C19 | 106.9° | 104.2° |
| C23 | C22 | C21 | 106.2° | 102.7° |
| C23 | C22 | H18 | 110.3° | 110.7° |
| C23 | C22 | H19 | 110.3° | 111.0° |
| C22 | C23 | H20 | 110.2° | 110.5° |
| C22 | C23 | H21 | 110.1° | 110.4° |
| C23 | C19 | N18 | 111.2° | 110.0° |
| C23 | C19 | C20 | 101.4° | 106.6° |
| C23 | C19 | H13 | 109.2° | 110.1° |
| C19 | C23 | H20 | 110.1° | 110.5° |
| C19 | C23 | H21 | 110.1° | 110.5° |
| N16 | C17 | C04 | 118.3° | 119.1° |
| N16 | C17 | N18 | 120.5° | 120.4° |
| C22 | C21 | C20 | 106.8° | 104.2° |
| C22 | C21 | H16 | 110.2° | 110.5° |
| C22 | C21 | H17 | 110.1° | 110.6° |
| C21 | C22 | H18 | 110.3° | 110.7° |
| C21 | C22 | H19 | 110.3° | 110.7° |
| N06 | C05 | C04 | 122.6° | 120.4° |
| C05 | N06 | C07 | 125.9° | 120.0° |
| C05 | N06 | H22 | 105.2° | 120.0° |
| C05 | C04 | C17 | 122.4° | 118.4° |
| C05 | C04 | N02 | 118.3° | 120.8° |
| N06 | C07 | C11 | 112.8° | 110.1° |
| N06 | C07 | C08 | 114.0° | 110.1° |
| N06 | C07 | H1 | 109.8° | 110.0° |
| C07 | N06 | H22 | 105.2° | 119.9° |
| C04 | C17 | N18 | 121.2° | 120.4° |
| C17 | C04 | N02 | 119.4° | 120.8° |
| C17 | N18 | C19 | 128.4° | 120.0° |
| C17 | N18 | H23 | 104.5° | 120.0° |
| N18 | C19 | C20 | 114.9° | 110.0° |
| N18 | C19 | H13 | 110.3° | 110.0° |
| C19 | N18 | H23 | 104.6° | 120.0° |
| C19 | C20 | C21 | 106.5° | 106.5° |
| C20 | C19 | H13 | 109.4° | 110.0° |
| C19 | C20 | H14 | 110.2° | 110.0° |
| C19 | C20 | H15 | 110.2° | 110.1° |
| C04 | N02 | O01 | 118.9° | 120.0° |
| C04 | N02 | O03 | 117.1° | 120.0° |
| O01 | N02 | O03 | 123.9° | 120.0° |
| C21 | C20 | H14 | 110.2° | 110.0° |
| C21 | C20 | H15 | 110.2° | 110.1° |
| C20 | C21 | H16 | 110.1° | 110.5° |
| C20 | C21 | H17 | 110.2° | 110.4° |
| C07 | C11 | C10 | 108.5° | 104.2° |
| C11 | C07 | C08 | 102.0° | 106.6° |
| C11 | C07 | H1 | 109.0° | 110.0° |
| C07 | C11 | H8 | 109.7° | 110.5° |
| C07 | C11 | H9 | 109.7° | 110.5° |
| C11 | C10 | C09 | 105.9° | 102.8° |
| C11 | C10 | H6 | 110.4° | 110.8° |
| C11 | C10 | H7 | 110.4° | 110.9° |
| C10 | C11 | H8 | 109.7° | 110.5° |
| C10 | C11 | H9 | 109.7° | 110.5° |
| C07 | C08 | C09 | 109.7° | 106.6° |
| C08 | C07 | H1 | 109.0° | 110.0° |
| C07 | C08 | H2 | 109.5° | 110.1° |
| C07 | C08 | H3 | 109.4° | 110.0° |
| C10 | C09 | C08 | 106.9° | 104.2° |
| C10 | C09 | H4 | 110.1° | 110.5° |
| C10 | C09 | H5 | 110.1° | 110.6° |
| C09 | C10 | H6 | 110.4° | 110.7° |
| C09 | C10 | H7 | 110.3° | 110.8° |
| C09 | C08 | H2 | 109.4° | 110.0° |
| C09 | C08 | H3 | 109.4° | 110.1° |
| C08 | C09 | H4 | 110.1° | 110.5° |
| C08 | C09 | H5 | 110.1° | 110.5° |
| H2 | C08 | H3 | 109.4° | 110.0° |
| H4 | C09 | H5 | 109.5° | 110.5° |
| H6 | C10 | H7 | 109.5° | 110.6° |
| H8 | C11 | H9 | 109.5° | 110.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H14 | C20 | H15 | 109.5° | 110.0° |
| H16 | C21 | H17 | 109.4° | 110.4° |
| H18 | C22 | H19 | 109.4° | 110.7° |
| H20 | C23 | H21 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | S14 | C13 | N12 | 73.2° | 180.0° |
| C15 | S14 | C13 | N16 | 106.5° | 0.2° |
| S14 | C15 | H10 | H11 | 120.0° | 120.0° |
| S14 | C15 | H10 | H12 | 120.0° | 120.0° |
| S14 | C15 | H11 | H12 | 120.0° | 120.0° |
| S14 | C13 | N12 | N16 | 179.6° | 179.8° |
| S14 | C13 | N12 | C05 | 179.9° | 179.9° |
| S14 | C13 | N16 | C17 | 179.8° | 180.0° |
| C13 | S14 | C15 | H10 | 180.0° | 60.0° |
| C13 | S14 | C15 | H11 | 60.0° | 180.0° |
| C13 | S14 | C15 | H12 | 60.0° | 60.0° |
| N12 | C13 | N16 | C17 | 0.2° | 0.2° |
| C13 | N12 | C05 | N06 | 179.8° | 180.0° |
| C13 | N12 | C05 | C04 | 0.2° | 0.1° |
| N16 | C13 | N12 | C05 | 0.3° | 0.3° |
| C13 | N16 | C17 | C04 | 0.0° | 0.1° |
| C13 | N16 | C17 | N18 | 179.7° | 180.0° |
| N12 | C05 | N06 | C04 | 180.0° | 179.9° |
| N12 | C05 | N06 | C07 | 111.4° | 0.1° |
| N12 | C05 | C04 | C17 | 0.0° | 0.2° |
| N12 | C05 | C04 | N02 | 179.7° | 180.0° |
| N12 | C05 | N06 | H22 | 126.4° | 179.9° |
| C22 | C23 | C19 | H20 | 119.6° | 118.7° |
| C22 | C23 | C19 | H21 | 119.6° | 118.7° |
| C23 | C22 | C21 | H18 | 119.5° | 118.3° |
| C23 | C22 | C21 | H19 | 119.5° | 118.5° |
| C22 | C23 | C19 | N18 | 90.0° | 142.9° |
| C22 | C23 | C19 | C20 | 32.6° | 23.6° |
| C23 | C22 | C21 | C20 | 2.3° | 37.9° |
| C22 | C23 | C19 | H13 | 148.1° | 95.7° |
| C23 | C22 | C21 | H16 | 117.2° | 156.6° |
| C23 | C22 | C21 | H17 | 122.0° | 80.8° |
| C23 | C22 | H18 | H19 | 121.5° | 123.5° |
| C22 | C23 | H20 | H21 | 121.2° | 122.6° |
| C19 | C23 | C22 | C21 | 19.3° | 37.9° |
| C23 | C19 | N18 | C17 | 76.1° | 87.8° |
| C23 | C19 | N18 | C20 | 114.4° | 117.2° |
| C23 | C19 | N18 | H13 | 121.3° | 121.4° |
| C23 | C19 | C20 | H13 | 115.3° | 119.4° |
| C23 | C19 | C20 | C21 | 34.0° | 0.0° |
| C23 | C19 | C20 | H14 | 85.5° | 119.2° |
| C23 | C19 | C20 | H15 | 153.5° | 119.3° |
| C19 | C23 | C22 | H18 | 100.3° | 80.4° |
| C19 | C23 | C22 | H19 | 138.8° | 156.3° |
| C19 | C23 | H20 | H21 | 121.2° | 122.7° |
| C23 | C19 | N18 | H23 | 161.4° | 92.2° |
| N16 | C17 | C04 | C05 | 0.0° | 0.3° |
| N16 | C17 | C04 | N18 | 179.7° | 179.9° |
| N16 | C17 | N18 | C19 | 102.3° | 0.0° |
| N16 | C17 | C04 | N02 | 179.8° | 180.0° |
| N16 | C17 | N18 | H23 | 135.2° | 180.0° |
| C22 | C21 | C20 | C19 | 23.3° | 23.6° |
| C22 | C21 | C20 | H16 | 119.6° | 118.7° |
| C22 | C21 | C20 | H17 | 119.6° | 118.8° |
| C22 | C21 | C20 | H14 | 96.2° | 95.6° |
| C22 | C21 | C20 | H15 | 142.9° | 142.9° |
| C22 | C21 | H16 | H17 | 121.2° | 122.7° |
| C21 | C22 | H18 | H19 | 121.5° | 123.2° |
| C21 | C22 | C23 | H20 | 100.3° | 80.8° |
| C21 | C22 | C23 | H21 | 138.9° | 156.6° |
| C05 | N06 | C07 | H22 | 122.2° | 179.9° |
| N06 | C05 | C04 | C17 | 180.0° | 179.7° |
| N06 | C05 | C04 | N02 | 0.2° | 0.1° |
| C05 | N06 | C07 | C11 | 131.0° | 87.8° |
| C05 | N06 | C07 | C08 | 15.3° | 155.0° |
| C05 | N06 | C07 | H1 | 107.3° | 33.6° |
| C04 | C05 | N06 | C07 | 68.7° | 180.0° |
| C05 | C04 | C17 | N02 | 179.8° | 179.8° |
| C05 | C04 | C17 | N18 | 179.8° | 179.8° |
| C05 | C04 | N02 | O01 | 53.6° | 90.1° |
| C05 | C04 | N02 | O03 | 126.4° | 90.0° |
| C04 | C05 | N06 | H22 | 53.6° | 0.0° |
| N06 | C07 | C11 | C08 | 122.7° | 119.3° |
| N06 | C07 | C11 | H1 | 122.2° | 121.4° |
| N06 | C07 | C11 | C10 | 96.8° | 95.7° |
| N06 | C07 | C08 | H1 | 123.1° | 121.3° |
| N06 | C07 | C08 | C09 | 106.0° | 119.3° |
| N06 | C07 | C08 | H2 | 14.0° | 0.0° |
| N06 | C07 | C08 | H3 | 134.0° | 121.3° |
| N06 | C07 | C11 | H8 | 143.3° | 145.6° |
| N06 | C07 | C11 | H9 | 23.0° | 23.0° |
| C04 | C17 | N18 | C19 | 78.0° | 180.0° |
| C17 | C04 | N02 | O01 | 126.2° | 89.7° |
| C17 | C04 | N02 | O03 | 53.8° | 90.2° |
| C04 | C17 | N18 | H23 | 44.5° | 0.1° |
| C17 | N18 | C19 | H23 | 122.5° | 180.0° |
| C17 | N18 | C19 | C20 | 169.5° | 154.9° |
| N18 | C17 | C04 | N02 | 0.5° | 0.0° |
| C17 | N18 | C19 | H13 | 45.2° | 33.6° |
| N18 | C19 | C20 | H13 | 124.7° | 121.3° |
| N18 | C19 | C20 | C21 | 86.0° | 119.3° |
| N18 | C19 | C20 | H14 | 154.5° | 121.4° |
| N18 | C19 | C20 | H15 | 33.5° | 0.0° |
| N18 | C19 | C23 | H20 | 150.4° | 24.2° |
| N18 | C19 | C23 | H21 | 29.6° | 98.4° |
| C19 | C20 | C21 | H14 | 119.5° | 119.2° |
| C19 | C20 | C21 | H15 | 119.5° | 119.3° |
| C19 | C20 | H14 | H15 | 121.4° | 121.4° |
| C19 | C20 | C21 | H16 | 96.3° | 142.3° |
| C19 | C20 | C21 | H17 | 142.9° | 95.2° |
| C20 | C19 | C23 | H20 | 87.0° | 95.1° |
| C20 | C19 | C23 | H21 | 152.2° | 142.3° |
| C20 | C19 | N18 | H23 | 47.0° | 25.0° |
| C04 | N02 | O01 | O03 | 180.0° | 179.9° |
| C21 | C20 | C19 | H13 | 149.3° | 119.3° |
| C21 | C20 | H14 | H15 | 121.3° | 121.5° |
| C20 | C21 | H16 | H17 | 121.2° | 122.5° |
| C20 | C21 | C22 | H18 | 121.8° | 80.4° |
| C20 | C21 | C22 | H19 | 117.2° | 156.4° |
| C07 | C11 | C10 | H8 | 119.8° | 118.7° |
| C07 | C11 | C10 | H9 | 119.8° | 118.7° |
| C11 | C07 | C08 | H1 | 115.1° | 119.3° |
| C07 | C11 | C10 | C09 | 26.5° | 37.9° |
| C11 | C07 | C08 | C09 | 15.9° | 0.0° |
| C11 | C07 | C08 | H2 | 135.9° | 119.3° |
| C11 | C07 | C08 | H3 | 104.2° | 119.3° |
| C07 | C11 | C10 | H6 | 145.9° | 80.4° |
| C07 | C11 | C10 | H7 | 92.9° | 156.4° |
| C07 | C11 | H8 | H9 | 120.5° | 122.6° |
| C11 | C07 | N06 | H22 | 106.8° | 92.3° |
| C10 | C11 | C07 | C08 | 25.8° | 23.6° |
| C11 | C10 | C09 | H6 | 119.5° | 118.3° |
| C11 | C10 | C09 | H7 | 119.4° | 118.5° |
| C11 | C10 | C09 | C08 | 15.7° | 37.9° |
| C10 | C11 | C07 | H1 | 140.9° | 142.9° |
| C11 | C10 | C09 | H4 | 103.9° | 156.6° |
| C11 | C10 | C09 | H5 | 135.2° | 80.8° |
| C11 | C10 | H6 | H7 | 121.7° | 123.4° |
| C10 | C11 | H8 | H9 | 120.4° | 122.6° |
| C07 | C08 | C09 | C10 | 0.5° | 23.6° |
| C07 | C08 | C09 | H2 | 120.1° | 119.3° |
| C07 | C08 | C09 | H3 | 120.0° | 119.3° |
| C07 | C08 | H2 | H3 | 119.9° | 121.4° |
| C07 | C08 | C09 | H4 | 120.1° | 142.3° |
| C07 | C08 | C09 | H5 | 119.1° | 95.2° |
| C08 | C07 | C11 | H8 | 94.0° | 95.1° |
| C08 | C07 | C11 | H9 | 145.6° | 142.3° |
| C08 | C07 | N06 | H22 | 137.5° | 25.0° |
| C10 | C09 | C08 | H4 | 119.6° | 118.7° |
| C10 | C09 | C08 | H5 | 119.6° | 118.7° |
| C10 | C09 | C08 | H2 | 120.6° | 95.8° |
| C10 | C09 | C08 | H3 | 119.5° | 142.9° |
| C10 | C09 | H4 | H5 | 121.2° | 122.6° |
| C09 | C10 | H6 | H7 | 121.6° | 123.3° |
| C09 | C10 | C11 | H8 | 93.3° | 80.7° |
| C09 | C10 | C11 | H9 | 146.3° | 156.6° |
| C09 | C08 | C07 | H1 | 130.9° | 119.3° |
| C09 | C08 | H2 | H3 | 119.9° | 121.4° |
| C08 | C09 | H4 | H5 | 121.2° | 122.6° |
| C08 | C09 | C10 | H6 | 135.1° | 80.4° |
| C08 | C09 | C10 | H7 | 103.8° | 156.4° |
| H1 | C07 | C08 | H2 | 109.0° | 121.4° |
| H1 | C07 | C08 | H3 | 10.9° | 0.0° |
| H1 | C07 | C11 | H8 | 21.1° | 24.2° |
| H1 | C07 | C11 | H9 | 99.3° | 98.4° |
| H1 | C07 | N06 | H22 | 14.9° | 146.3° |
| H2 | C08 | C09 | H4 | 119.9° | 22.9° |
| H2 | C08 | C09 | H5 | 1.0° | 145.5° |
| H3 | C08 | C09 | H4 | 0.0° | 98.4° |
| H3 | C08 | C09 | H5 | 120.9° | 24.1° |
| H4 | C09 | C10 | H6 | 15.5° | 38.3° |
| H4 | C09 | C10 | H7 | 136.7° | 84.9° |
| H5 | C09 | C10 | H6 | 105.3° | 160.9° |
| H5 | C09 | C10 | H7 | 15.8° | 37.7° |
| H6 | C10 | C11 | H8 | 26.1° | 160.9° |
| H6 | C10 | C11 | H9 | 94.2° | 38.3° |
| H7 | C10 | C11 | H8 | 147.2° | 37.7° |
| H7 | C10 | C11 | H9 | 26.9° | 85.0° |
| H10 | C15 | H11 | H12 | 120.0° | 119.9° |
| H13 | C19 | C20 | H14 | 29.8° | 0.1° |
| H13 | C19 | C20 | H15 | 91.2° | 121.3° |
| H13 | C19 | C23 | H20 | 28.5° | 145.6° |
| H13 | C19 | C23 | H21 | 92.3° | 22.9° |
| H13 | C19 | N18 | H23 | 77.3° | 146.4° |
| H14 | C20 | C21 | H16 | 144.2° | 23.1° |
| H14 | C20 | C21 | H17 | 23.4° | 145.5° |
| H15 | C20 | C21 | H16 | 23.3° | 98.4° |
| H15 | C20 | C21 | H17 | 97.5° | 24.1° |
| H16 | C21 | C22 | H18 | 2.3° | 38.3° |
| H16 | C21 | C22 | H19 | 123.3° | 84.9° |
| H17 | C21 | C22 | H18 | 118.6° | 160.9° |
| H17 | C21 | C22 | H19 | 2.5° | 37.7° |
| H18 | C22 | C23 | H20 | 140.2° | 161.0° |
| H18 | C22 | C23 | H21 | 19.4° | 38.4° |
| H19 | C22 | C23 | H20 | 19.2° | 37.6° |
| H19 | C22 | C23 | H21 | 101.6° | 85.0° |
