4T3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S3 | C2 | sing | 1.76Å | 1.75Å | Aromatic |
| S3 | C4 | sing | 1.76Å | 1.76Å | Aromatic |
| C2 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N16 | N14 | sing | 1.40Å | 1.40Å | Aromatic |
| N16 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.41Å | |
| N10 | C9 | sing | 1.39Å | 1.39Å | |
| C4 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | N6 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| N8 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | N20 | sing | 1.39Å | 1.38Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| N20 | C25 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | N26 | sing | 1.47Å | 1.47Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| N26 | H20 | sing | 1.01Å | 1.00Å | |
| N26 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S3 | C4 | 91.1° | 91.5° |
| S3 | C2 | C1 | 111.1° | 110.8° |
| S3 | C2 | H9 | 124.4° | 124.6° |
| S3 | C4 | C9 | 130.6° | 131.6° |
| S3 | C4 | C5 | 110.0° | 109.5° |
| C2 | C1 | C5 | 115.9° | 115.8° |
| C2 | C1 | H8 | 122.1° | 122.1° |
| C1 | C2 | H9 | 124.5° | 124.7° |
| N14 | N16 | C11 | 108.7° | 108.2° |
| N16 | N14 | C13 | 107.8° | 108.1° |
| N16 | N14 | H12 | 126.1° | 126.0° |
| N16 | C11 | N10 | 123.6° | 126.0° |
| N16 | C11 | C12 | 107.6° | 108.0° |
| C11 | N10 | C9 | 125.4° | 120.0° |
| N10 | C11 | C12 | 128.8° | 126.0° |
| C11 | N10 | H10 | 117.3° | 120.0° |
| N10 | C9 | C4 | 118.9° | 120.5° |
| N10 | C9 | N8 | 122.7° | 120.5° |
| C9 | N10 | H10 | 117.3° | 120.0° |
| C9 | C4 | C5 | 119.4° | 118.9° |
| C4 | C9 | N8 | 118.3° | 119.0° |
| C4 | C5 | C1 | 111.9° | 112.5° |
| C4 | C5 | N6 | 118.1° | 117.9° |
| C1 | C5 | N6 | 130.0° | 129.6° |
| C5 | C1 | H8 | 122.1° | 122.1° |
| N14 | C13 | C12 | 108.0° | 107.8° |
| N14 | C13 | C17 | 124.5° | 126.1° |
| C13 | N14 | H12 | 126.1° | 125.9° |
| C11 | C12 | C13 | 107.8° | 107.9° |
| C11 | C12 | H11 | 126.1° | 126.1° |
| C9 | N8 | C7 | 121.2° | 120.7° |
| C5 | N6 | C7 | 120.1° | 121.1° |
| C12 | C13 | C17 | 127.5° | 126.0° |
| C13 | C12 | H11 | 126.1° | 126.0° |
| C13 | C17 | C19 | 117.9° | 117.5° |
| C13 | C17 | C18 | 118.4° | 117.4° |
| C13 | C17 | H1 | 116.4° | 115.6° |
| N8 | C7 | N6 | 122.9° | 122.4° |
| N8 | C7 | N20 | 117.1° | 118.8° |
| N6 | C7 | N20 | 120.0° | 118.9° |
| C7 | N20 | C21 | 118.5° | 111.0° |
| C7 | N20 | C25 | 121.3° | 111.0° |
| C19 | C17 | C18 | 60.1° | 60.0° |
| C17 | C19 | C18 | 59.8° | 60.0° |
| C19 | C17 | H1 | 116.1° | 117.5° |
| C17 | C19 | H15 | 120.0° | 117.5° |
| C17 | C19 | H16 | 120.0° | 117.5° |
| C17 | C18 | C19 | 60.1° | 60.0° |
| C18 | C17 | H1 | 116.1° | 117.5° |
| C17 | C18 | H13 | 120.0° | 117.5° |
| C17 | C18 | H14 | 120.0° | 117.5° |
| C21 | N20 | C25 | 117.9° | 111.2° |
| N20 | C21 | C22 | 107.4° | 109.5° |
| N20 | C21 | H2 | 110.0° | 109.4° |
| N20 | C21 | H3 | 110.0° | 109.4° |
| N20 | C25 | C24 | 108.5° | 109.5° |
| N20 | C25 | H18 | 109.7° | 109.5° |
| N20 | C25 | H19 | 109.7° | 109.5° |
| C19 | C18 | H13 | 120.0° | 117.5° |
| C19 | C18 | H14 | 120.0° | 117.5° |
| C18 | C19 | H15 | 120.0° | 117.5° |
| C18 | C19 | H16 | 120.0° | 117.5° |
| C21 | C22 | C23 | 108.8° | 109.3° |
| C22 | C21 | H2 | 110.0° | 109.5° |
| C22 | C21 | H3 | 110.0° | 109.5° |
| C21 | C22 | H4 | 109.6° | 109.5° |
| C21 | C22 | H5 | 109.7° | 109.5° |
| C25 | C24 | C23 | 109.5° | 109.3° |
| C25 | C24 | H6 | 109.5° | 109.5° |
| C25 | C24 | H7 | 109.5° | 109.5° |
| C24 | C25 | H18 | 109.7° | 109.4° |
| C24 | C25 | H19 | 109.7° | 109.5° |
| C22 | C23 | C24 | 109.6° | 109.2° |
| C22 | C23 | N26 | 109.5° | 109.5° |
| C23 | C22 | H4 | 109.6° | 109.5° |
| C23 | C22 | H5 | 109.7° | 109.5° |
| C22 | C23 | H17 | 108.9° | 109.5° |
| C24 | C23 | N26 | 110.4° | 109.5° |
| C23 | C24 | H6 | 109.4° | 109.6° |
| C23 | C24 | H7 | 109.4° | 109.5° |
| C24 | C23 | H17 | 108.8° | 109.6° |
| N26 | C23 | H17 | 109.7° | 109.6° |
| C23 | N26 | H20 | 109.5° | 111.0° |
| C23 | N26 | H21 | 109.4° | 111.0° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 115.6° |
| H15 | C19 | H16 | 109.5° | 115.5° |
| H18 | C25 | H19 | 109.5° | 109.4° |
| H20 | N26 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S3 | C2 | C1 | H9 | 180.0° | 179.8° |
| C2 | S3 | C4 | C9 | 179.9° | 180.0° |
| C2 | S3 | C4 | C5 | 0.1° | 0.3° |
| S3 | C2 | C1 | C5 | 0.0° | 0.2° |
| S3 | C2 | C1 | H8 | 180.0° | 179.7° |
| C4 | S3 | C2 | C1 | 0.1° | 0.3° |
| S3 | C4 | C9 | N10 | 0.2° | 0.3° |
| S3 | C4 | C9 | C5 | 180.0° | 179.7° |
| S3 | C4 | C5 | C1 | 0.1° | 0.2° |
| S3 | C4 | C9 | N8 | 179.8° | 179.7° |
| S3 | C4 | C5 | N6 | 179.9° | 179.8° |
| C4 | S3 | C2 | H9 | 179.9° | 179.9° |
| C2 | C1 | C5 | C4 | 0.1° | 0.0° |
| C2 | C1 | C5 | H8 | 180.0° | 179.9° |
| C2 | C1 | C5 | N6 | 180.0° | 180.0° |
| N14 | N16 | C11 | N10 | 179.1° | 180.0° |
| N16 | N14 | C13 | H12 | 180.0° | 179.9° |
| N14 | N16 | C11 | C12 | 0.7° | 0.4° |
| N16 | N14 | C13 | C12 | 0.2° | 0.0° |
| N16 | N14 | C13 | C17 | 180.0° | 179.7° |
| N16 | C11 | N10 | C12 | 178.0° | 179.5° |
| N16 | C11 | N10 | C9 | 157.0° | 179.5° |
| C11 | N16 | N14 | C13 | 0.5° | 0.3° |
| N16 | C11 | C12 | C13 | 0.6° | 0.4° |
| N16 | C11 | N10 | H10 | 23.0° | 0.5° |
| N16 | C11 | C12 | H11 | 179.4° | 179.5° |
| C11 | N16 | N14 | H12 | 179.5° | 179.8° |
| C11 | N10 | C9 | H10 | 180.0° | 180.0° |
| C11 | N10 | C9 | C4 | 173.4° | 180.0° |
| C11 | N10 | C9 | N8 | 7.1° | 0.1° |
| N10 | C11 | C12 | C13 | 178.9° | 180.0° |
| N10 | C11 | C12 | H11 | 1.1° | 0.1° |
| N10 | C9 | C4 | N8 | 179.6° | 180.0° |
| N10 | C9 | C4 | C5 | 179.8° | 180.0° |
| C9 | N10 | C11 | C12 | 24.9° | 0.0° |
| N10 | C9 | N8 | C7 | 179.9° | 179.9° |
| C9 | C4 | C5 | C1 | 179.9° | 180.0° |
| C9 | C4 | C5 | N6 | 0.1° | 0.0° |
| C4 | C9 | N8 | C7 | 0.4° | 0.1° |
| C4 | C9 | N10 | H10 | 6.6° | 0.0° |
| C4 | C5 | C1 | N6 | 180.0° | 180.0° |
| C5 | C4 | C9 | N8 | 0.2° | 0.0° |
| C4 | C5 | N6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C1 | H8 | 179.9° | 179.9° |
| C1 | C5 | N6 | C7 | 179.8° | 179.9° |
| C5 | C1 | C2 | H9 | 179.9° | 180.0° |
| N14 | C13 | C12 | C11 | 0.2° | 0.2° |
| N14 | C13 | C12 | C17 | 179.8° | 179.7° |
| N14 | C13 | C17 | C19 | 123.0° | 34.6° |
| N14 | C13 | C17 | C18 | 167.8° | 33.9° |
| N14 | C13 | C17 | H1 | 22.0° | 179.6° |
| N14 | C13 | C12 | H11 | 179.7° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C17 | 179.6° | 179.9° |
| C12 | C11 | N10 | H10 | 155.1° | 180.0° |
| C9 | N8 | C7 | N6 | 0.5° | 0.2° |
| C9 | N8 | C7 | N20 | 179.4° | 179.9° |
| N8 | C9 | N10 | H10 | 172.9° | 180.0° |
| C5 | N6 | C7 | N8 | 0.4° | 0.1° |
| C5 | N6 | C7 | N20 | 179.2° | 180.0° |
| N6 | C5 | C1 | H8 | 0.0° | 0.1° |
| C12 | C13 | C17 | C19 | 56.8° | 145.0° |
| C12 | C13 | C17 | C18 | 12.4° | 146.4° |
| C12 | C13 | C17 | H1 | 158.2° | 0.7° |
| C12 | C13 | N14 | H12 | 179.9° | 179.9° |
| C13 | C17 | C19 | C18 | 108.4° | 107.4° |
| C13 | C17 | C19 | H1 | 145.1° | 145.1° |
| C13 | C17 | C18 | H1 | 145.9° | 145.0° |
| C17 | C13 | C12 | H11 | 0.5° | 0.0° |
| C17 | C13 | N14 | H12 | 0.0° | 0.2° |
| C13 | C17 | C18 | H13 | 142.8° | 145.1° |
| C13 | C17 | C18 | H14 | 1.8° | 0.0° |
| C13 | C17 | C19 | H15 | 1.0° | 0.1° |
| C13 | C17 | C19 | H16 | 142.2° | 145.0° |
| N8 | C7 | N6 | N20 | 178.9° | 179.9° |
| N8 | C7 | N20 | C21 | 4.6° | 179.9° |
| N8 | C7 | N20 | C25 | 167.0° | 55.7° |
| N6 | C7 | N20 | C21 | 176.5° | 0.0° |
| N6 | C7 | N20 | C25 | 14.1° | 124.2° |
| C7 | N20 | C21 | C25 | 162.9° | 124.1° |
| C7 | N20 | C21 | C22 | 139.2° | 174.1° |
| C7 | N20 | C25 | C24 | 141.7° | 174.2° |
| C7 | N20 | C21 | H2 | 19.5° | 65.8° |
| C7 | N20 | C21 | H3 | 101.1° | 54.2° |
| C7 | N20 | C25 | H18 | 98.5° | 54.2° |
| C7 | N20 | C25 | H19 | 21.8° | 65.8° |
| C19 | C17 | C18 | H1 | 106.4° | 107.5° |
| C17 | C19 | C18 | H15 | 109.4° | 107.5° |
| C17 | C19 | C18 | H16 | 109.4° | 107.5° |
| C19 | C17 | C18 | H13 | 109.5° | 107.4° |
| C19 | C17 | C18 | H14 | 109.5° | 107.5° |
| C17 | C19 | H15 | H16 | 144.9° | 145.7° |
| C17 | C18 | H13 | H14 | 144.7° | 145.7° |
| N20 | C21 | C22 | H2 | 119.7° | 120.0° |
| N20 | C21 | C22 | H3 | 119.6° | 120.0° |
| C21 | N20 | C25 | C24 | 55.9° | 61.7° |
| N20 | C21 | C22 | C23 | 57.9° | 59.2° |
| N20 | C21 | H2 | H3 | 120.9° | 119.9° |
| N20 | C21 | C22 | H4 | 61.9° | 60.8° |
| N20 | C21 | C22 | H5 | 177.8° | 179.1° |
| C21 | N20 | C25 | H18 | 64.0° | 178.3° |
| C21 | N20 | C25 | H19 | 175.7° | 58.3° |
| C25 | N20 | C21 | C22 | 57.9° | 61.7° |
| N20 | C25 | C24 | H18 | 119.8° | 120.0° |
| N20 | C25 | C24 | H19 | 119.8° | 120.1° |
| N20 | C25 | C24 | C23 | 53.7° | 59.2° |
| C25 | N20 | C21 | H2 | 177.6° | 58.3° |
| C25 | N20 | C21 | H3 | 61.8° | 178.3° |
| N20 | C25 | C24 | H6 | 173.7° | 60.8° |
| N20 | C25 | C24 | H7 | 66.2° | 179.2° |
| N20 | C25 | H18 | H19 | 120.4° | 120.0° |
| C19 | C18 | H13 | H14 | 144.7° | 145.7° |
| C18 | C19 | H15 | H16 | 144.8° | 145.7° |
| C21 | C22 | C23 | H4 | 119.9° | 119.9° |
| C21 | C22 | C23 | H5 | 119.9° | 120.0° |
| C21 | C22 | C23 | C24 | 62.1° | 57.7° |
| C21 | C22 | C23 | N26 | 176.7° | 177.6° |
| C22 | C21 | H2 | H3 | 121.0° | 120.0° |
| C21 | C22 | H4 | H5 | 120.3° | 120.1° |
| C21 | C22 | C23 | H17 | 56.8° | 62.3° |
| C25 | C24 | C23 | C22 | 59.8° | 57.7° |
| C25 | C24 | C23 | H6 | 120.0° | 120.0° |
| C25 | C24 | C23 | H7 | 120.0° | 120.0° |
| C25 | C24 | C23 | N26 | 179.5° | 177.6° |
| C25 | C24 | H6 | H7 | 120.0° | 120.1° |
| C25 | C24 | C23 | H17 | 59.1° | 62.2° |
| C24 | C25 | H18 | H19 | 120.5° | 120.0° |
| C22 | C23 | C24 | N26 | 120.6° | 119.9° |
| C22 | C23 | C24 | H17 | 119.0° | 119.9° |
| C22 | C23 | N26 | H17 | 119.4° | 120.1° |
| C23 | C22 | C21 | H2 | 177.6° | 60.8° |
| C23 | C22 | C21 | H3 | 61.7° | 179.1° |
| C23 | C22 | H4 | H5 | 120.3° | 120.1° |
| C22 | C23 | C24 | H6 | 179.9° | 62.3° |
| C22 | C23 | C24 | H7 | 60.2° | 177.7° |
| C22 | C23 | N26 | H20 | 180.0° | 180.0° |
| C22 | C23 | N26 | H21 | 60.0° | 56.0° |
| C24 | C23 | N26 | H17 | 119.9° | 120.2° |
| C24 | C23 | C22 | H4 | 57.8° | 62.3° |
| C24 | C23 | C22 | H5 | 178.0° | 177.6° |
| C23 | C24 | H6 | H7 | 119.9° | 120.1° |
| C23 | C24 | C25 | H18 | 66.1° | 179.2° |
| C23 | C24 | C25 | H19 | 173.6° | 60.8° |
| C24 | C23 | N26 | H20 | 59.3° | 60.3° |
| C24 | C23 | N26 | H21 | 60.7° | 63.7° |
| N26 | C23 | C22 | H4 | 63.4° | 57.6° |
| N26 | C23 | C22 | H5 | 56.8° | 62.5° |
| N26 | C23 | C24 | H6 | 59.5° | 57.6° |
| N26 | C23 | C24 | H7 | 60.5° | 62.5° |
| C23 | N26 | H20 | H21 | 120.0° | 124.0° |
| H1 | C17 | C18 | H13 | 3.1° | 0.1° |
| H1 | C17 | C18 | H14 | 144.1° | 145.0° |
| H1 | C17 | C19 | H15 | 144.0° | 145.0° |
| H1 | C17 | C19 | H16 | 2.9° | 0.0° |
| H2 | C21 | C22 | H4 | 57.7° | 179.2° |
| H2 | C21 | C22 | H5 | 62.5° | 59.1° |
| H3 | C21 | C22 | H4 | 178.4° | 59.2° |
| H3 | C21 | C22 | H5 | 58.2° | 60.9° |
| H4 | C22 | C23 | H17 | 176.7° | 177.8° |
| H5 | C22 | C23 | H17 | 63.1° | 57.7° |
| H6 | C24 | C23 | H17 | 60.9° | 177.8° |
| H6 | C24 | C25 | H18 | 53.9° | 59.2° |
| H6 | C24 | C25 | H19 | 66.4° | 179.1° |
| H7 | C24 | C23 | H17 | 179.1° | 57.7° |
| H7 | C24 | C25 | H18 | 173.9° | 60.8° |
| H7 | C24 | C25 | H19 | 53.6° | 59.1° |
| H8 | C1 | C2 | H9 | 0.0° | 0.1° |
| H13 | C18 | C19 | H15 | 141.1° | 145.0° |
| H13 | C18 | C19 | H16 | 0.0° | 0.0° |
| H14 | C18 | C19 | H15 | 0.0° | 0.0° |
| H14 | C18 | C19 | H16 | 141.1° | 145.0° |
| H17 | C23 | N26 | H20 | 60.6° | 59.8° |
| H17 | C23 | N26 | H21 | 179.4° | 176.1° |
