9T2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C19 | doub | 1.22Å | 1.23Å | |
| O22 | C21 | doub | 1.21Å | 1.22Å | |
| C19 | N20 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | sing | 1.47Å | 1.51Å | |
| C21 | N20 | sing | 1.35Å | 1.35Å | |
| C21 | O21 | sing | 1.35Å | 1.46Å | |
| C17 | C18 | sing | 1.45Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.40Å | Aromatic |
| C18 | C14 | doub | 1.37Å | 1.51Å | Aromatic |
| F16 | C16 | sing | 1.35Å | 1.39Å | |
| C37 | O21 | sing | 1.45Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C16 | S15 | sing | 1.75Å | 1.73Å | Aromatic |
| C14 | S15 | sing | 1.70Å | 1.74Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.37Å | |
| N13 | C12 | sing | 1.35Å | 1.35Å | |
| S27 | C26 | sing | 1.76Å | 1.74Å | Aromatic |
| S27 | C28 | sing | 1.76Å | 1.68Å | Aromatic |
| C12 | O12 | doub | 1.22Å | 1.22Å | |
| C12 | C26 | sing | 1.48Å | 1.49Å | |
| C26 | N30 | doub | 1.29Å | 1.37Å | Aromatic |
| C28 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| N30 | C29 | sing | 1.33Å | 1.38Å | Aromatic |
| C29 | C31 | doub | 1.41Å | 1.41Å | Aromatic |
| C33 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C31 | C32 | sing | 1.36Å | 1.41Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C34 | H2 | sing | 1.08Å | 1.08Å | |
| C33 | H3 | sing | 1.08Å | 1.08Å | |
| C32 | H4 | sing | 1.08Å | 1.08Å | |
| C31 | H5 | sing | 1.08Å | 1.08Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| N20 | H7 | sing | 0.97Å | 1.00Å | |
| C37 | H8 | sing | 1.09Å | 1.10Å | |
| C37 | H9 | sing | 1.09Å | 1.10Å | |
| C38 | H10 | sing | 1.09Å | 1.10Å | |
| C38 | H11 | sing | 1.09Å | 1.10Å | |
| C38 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C19 | N20 | 122.3° | 120.1° |
| O19 | C19 | C18 | 116.2° | 120.0° |
| O22 | C21 | N20 | 124.5° | 120.0° |
| O22 | C21 | O21 | 117.7° | 120.0° |
| N20 | C19 | C18 | 121.5° | 120.0° |
| C19 | N20 | C21 | 126.1° | 119.9° |
| C19 | N20 | H7 | 117.0° | 120.0° |
| C19 | C18 | C17 | 124.4° | 123.6° |
| C19 | C18 | C14 | 124.9° | 123.6° |
| N20 | C21 | O21 | 117.8° | 120.0° |
| C21 | N20 | H7 | 116.9° | 120.1° |
| C21 | O21 | C37 | 122.2° | 117.0° |
| C18 | C17 | C16 | 111.7° | 113.1° |
| C17 | C18 | C14 | 110.6° | 112.8° |
| C18 | C17 | H1 | 124.2° | 123.4° |
| C17 | C16 | F16 | 123.0° | 124.6° |
| C17 | C16 | S15 | 116.0° | 110.8° |
| C16 | C17 | H1 | 124.1° | 123.5° |
| C18 | C14 | S15 | 111.1° | 110.7° |
| C18 | C14 | N13 | 125.0° | 124.7° |
| F16 | C16 | S15 | 121.0° | 124.6° |
| O21 | C37 | C38 | 111.2° | 109.5° |
| O21 | C37 | H8 | 109.1° | 109.5° |
| O21 | C37 | H9 | 109.0° | 109.5° |
| C38 | C37 | H8 | 109.0° | 109.5° |
| C38 | C37 | H9 | 109.1° | 109.4° |
| C37 | C38 | H10 | 109.5° | 109.5° |
| C37 | C38 | H11 | 109.5° | 109.5° |
| C37 | C38 | H12 | 109.5° | 109.4° |
| C16 | S15 | C14 | 90.5° | 92.5° |
| S15 | C14 | N13 | 123.9° | 124.6° |
| C14 | N13 | C12 | 126.8° | 120.0° |
| C14 | N13 | H6 | 116.6° | 120.0° |
| N13 | C12 | O12 | 124.8° | 120.0° |
| N13 | C12 | C26 | 119.9° | 120.0° |
| C12 | N13 | H6 | 116.6° | 120.0° |
| C26 | S27 | C28 | 90.9° | 90.3° |
| S27 | C26 | C12 | 116.4° | 124.8° |
| S27 | C26 | N30 | 111.0° | 110.3° |
| S27 | C28 | C34 | 124.4° | 131.4° |
| S27 | C28 | C29 | 113.5° | 108.3° |
| O12 | C12 | C26 | 115.4° | 120.0° |
| C12 | C26 | N30 | 132.7° | 124.9° |
| C26 | N30 | C29 | 114.4° | 118.2° |
| C34 | C28 | C29 | 122.1° | 120.3° |
| C28 | C34 | C33 | 118.6° | 120.0° |
| C28 | C34 | H2 | 120.7° | 120.0° |
| C28 | C29 | N30 | 110.1° | 112.9° |
| C28 | C29 | C31 | 118.5° | 118.2° |
| C34 | C33 | C32 | 120.3° | 120.1° |
| C33 | C34 | H2 | 120.7° | 120.0° |
| C34 | C33 | H3 | 119.8° | 120.0° |
| N30 | C29 | C31 | 131.3° | 128.9° |
| C29 | C31 | C32 | 120.1° | 120.6° |
| C29 | C31 | H5 | 119.9° | 119.7° |
| C33 | C32 | C31 | 120.4° | 120.8° |
| C32 | C33 | H3 | 119.9° | 119.9° |
| C33 | C32 | H4 | 119.8° | 119.6° |
| C31 | C32 | H4 | 119.8° | 119.6° |
| C32 | C31 | H5 | 119.9° | 119.7° |
| H8 | C37 | H9 | 109.4° | 109.4° |
| H10 | C38 | H11 | 109.5° | 109.5° |
| H10 | C38 | H12 | 109.5° | 109.4° |
| H11 | C38 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C19 | N20 | C18 | 177.9° | 180.0° |
| O19 | C19 | N20 | C21 | 1.0° | 0.0° |
| O19 | C19 | C18 | C17 | 6.6° | 180.0° |
| O19 | C19 | C18 | C14 | 176.1° | 0.0° |
| O19 | C19 | N20 | H7 | 179.0° | 179.9° |
| O22 | C21 | N20 | C19 | 0.4° | 0.0° |
| O22 | C21 | N20 | O21 | 179.4° | 180.0° |
| O22 | C21 | O21 | C37 | 79.0° | 0.0° |
| O22 | C21 | N20 | H7 | 179.6° | 179.9° |
| C19 | N20 | C21 | H7 | 180.0° | 179.9° |
| C19 | N20 | C21 | O21 | 179.8° | 180.0° |
| N20 | C19 | C18 | C17 | 171.4° | 0.0° |
| N20 | C19 | C18 | C14 | 5.9° | 180.0° |
| C18 | C19 | N20 | C21 | 178.8° | 180.0° |
| C19 | C18 | C17 | C14 | 177.7° | 180.0° |
| C19 | C18 | C17 | C16 | 178.4° | 179.6° |
| C19 | C18 | C14 | S15 | 178.4° | 180.0° |
| C19 | C18 | C14 | N13 | 2.1° | 0.3° |
| C19 | C18 | C17 | H1 | 1.6° | 0.0° |
| C18 | C19 | N20 | H7 | 1.1° | 0.1° |
| N20 | C21 | O21 | C37 | 101.5° | 180.0° |
| C21 | O21 | C37 | C38 | 173.0° | 179.9° |
| O21 | C21 | N20 | H7 | 0.1° | 0.1° |
| C21 | O21 | C37 | H8 | 52.8° | 60.0° |
| C21 | O21 | C37 | H9 | 66.7° | 60.0° |
| C18 | C17 | C16 | H1 | 180.0° | 179.6° |
| C18 | C17 | C16 | F16 | 179.5° | 179.9° |
| C18 | C17 | C16 | S15 | 0.5° | 0.6° |
| C17 | C18 | C14 | S15 | 0.7° | 0.0° |
| C17 | C18 | C14 | N13 | 179.7° | 179.8° |
| C16 | C17 | C18 | C14 | 0.8° | 0.4° |
| C17 | C16 | F16 | S15 | 180.0° | 179.4° |
| C17 | C16 | S15 | C14 | 0.1° | 0.5° |
| C18 | C14 | S15 | C16 | 0.4° | 0.3° |
| C18 | C14 | S15 | N13 | 179.6° | 179.7° |
| C18 | C14 | N13 | C12 | 171.3° | 179.7° |
| C14 | C18 | C17 | H1 | 179.2° | 179.9° |
| C18 | C14 | N13 | H6 | 8.7° | 0.2° |
| F16 | C16 | S15 | C14 | 179.9° | 180.0° |
| F16 | C16 | C17 | H1 | 0.5° | 0.4° |
| O21 | C37 | C38 | H8 | 120.3° | 120.0° |
| O21 | C37 | C38 | H9 | 120.3° | 120.0° |
| O21 | C37 | H8 | H9 | 119.2° | 120.0° |
| O21 | C37 | C38 | H10 | 180.0° | 180.0° |
| O21 | C37 | C38 | H11 | 60.0° | 60.0° |
| O21 | C37 | C38 | H12 | 60.0° | 60.0° |
| C38 | C37 | H8 | H9 | 119.2° | 119.9° |
| C37 | C38 | H10 | H11 | 120.0° | 120.0° |
| C37 | C38 | H10 | H12 | 120.0° | 119.9° |
| C37 | C38 | H11 | H12 | 120.0° | 120.0° |
| C16 | S15 | C14 | N13 | 179.9° | 180.0° |
| S15 | C16 | C17 | H1 | 179.5° | 179.9° |
| S15 | C14 | N13 | C12 | 9.2° | 0.0° |
| S15 | C14 | N13 | H6 | 170.8° | 179.9° |
| C14 | N13 | C12 | H6 | 180.0° | 179.9° |
| C14 | N13 | C12 | O12 | 12.8° | 0.0° |
| C14 | N13 | C12 | C26 | 166.9° | 180.0° |
| N13 | C12 | C26 | S27 | 10.4° | 0.3° |
| N13 | C12 | O12 | C26 | 179.7° | 180.0° |
| N13 | C12 | C26 | N30 | 169.5° | 180.0° |
| S27 | C26 | C12 | O12 | 169.8° | 179.7° |
| S27 | C26 | C12 | N30 | 179.9° | 179.7° |
| C26 | S27 | C28 | C34 | 179.9° | 179.8° |
| C26 | S27 | C28 | C29 | 0.2° | 0.2° |
| S27 | C26 | N30 | C29 | 0.2° | 0.3° |
| C28 | S27 | C26 | C12 | 179.7° | 179.7° |
| C28 | S27 | C26 | N30 | 0.2° | 0.0° |
| S27 | C28 | C34 | C29 | 179.9° | 179.9° |
| S27 | C28 | C34 | C33 | 180.0° | 180.0° |
| S27 | C28 | C29 | N30 | 0.1° | 0.4° |
| S27 | C28 | C29 | C31 | 180.0° | 180.0° |
| S27 | C28 | C34 | H2 | 0.0° | 0.1° |
| O12 | C12 | C26 | N30 | 10.3° | 0.0° |
| O12 | C12 | N13 | H6 | 167.1° | 180.0° |
| C12 | C26 | N30 | C29 | 179.7° | 180.0° |
| C26 | C12 | N13 | H6 | 13.1° | 0.1° |
| C26 | N30 | C29 | C28 | 0.1° | 0.5° |
| C26 | N30 | C29 | C31 | 179.9° | 180.0° |
| C28 | C34 | C33 | H2 | 180.0° | 180.0° |
| C34 | C28 | C29 | N30 | 180.0° | 179.6° |
| C34 | C28 | C29 | C31 | 0.1° | 0.0° |
| C28 | C34 | C33 | C32 | 0.1° | 0.0° |
| C28 | C34 | C33 | H3 | 179.9° | 180.0° |
| C29 | C28 | C34 | C33 | 0.0° | 0.0° |
| C28 | C29 | N30 | C31 | 179.9° | 179.5° |
| C28 | C29 | C31 | C32 | 0.1° | 0.0° |
| C29 | C28 | C34 | H2 | 180.0° | 180.0° |
| C28 | C29 | C31 | H5 | 179.9° | 179.9° |
| C34 | C33 | C32 | H3 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 0.2° | 0.0° |
| C34 | C33 | C32 | H4 | 179.8° | 179.9° |
| N30 | C29 | C31 | C32 | 179.8° | 179.5° |
| N30 | C29 | C31 | H5 | 0.1° | 0.4° |
| C29 | C31 | C32 | C33 | 0.2° | 0.0° |
| C29 | C31 | C32 | H5 | 180.0° | 179.9° |
| C29 | C31 | C32 | H4 | 179.8° | 180.0° |
| C33 | C32 | C31 | H4 | 180.0° | 180.0° |
| C32 | C33 | C34 | H2 | 179.9° | 180.0° |
| C33 | C32 | C31 | H5 | 179.8° | 179.9° |
| C31 | C32 | C33 | H3 | 179.7° | 180.0° |
| H2 | C34 | C33 | H3 | 0.1° | 0.0° |
| H3 | C33 | C32 | H4 | 0.3° | 0.0° |
| H4 | C32 | C31 | H5 | 0.2° | 0.1° |
| H8 | C37 | C38 | H10 | 59.7° | 59.9° |
| H8 | C37 | C38 | H11 | 179.7° | 180.0° |
| H8 | C37 | C38 | H12 | 60.3° | 60.0° |
| H9 | C37 | C38 | H10 | 59.7° | 60.0° |
| H9 | C37 | C38 | H11 | 60.2° | 60.0° |
| H9 | C37 | C38 | H12 | 179.7° | 180.0° |
| H10 | C38 | H11 | H12 | 120.0° | 120.0° |
