A1B06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F03 | C02 | sing | 1.40Å | 1.37Å | |
| F04 | C02 | sing | 1.40Å | 1.37Å | |
| N06 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | C05 | sing | 1.51Å | 1.53Å | |
| C02 | F01 | sing | 1.40Å | 1.36Å | |
| C05 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.32Å | Aromatic |
| C31 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.53Å | |
| C30 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| O22 | C21 | sing | 1.36Å | 1.40Å | |
| O22 | C23 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C29 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C27 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C29 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | S1 | sing | 1.76Å | 248.39Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| S1 | C1 | sing | 1.81Å | 0.00Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C1 | H13 | sing | 1.09Å | 0.00Å | |
| C1 | H14 | sing | 1.09Å | 0.00Å | |
| C2 | H15 | sing | 1.09Å | 0.00Å | |
| C2 | H16 | sing | 1.09Å | 0.00Å | |
| C2 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F03 | C02 | F04 | 109.5° | 109.5° |
| F03 | C02 | C05 | 109.3° | 109.5° |
| F03 | C02 | F01 | 109.4° | 109.5° |
| F04 | C02 | C05 | 109.6° | 109.4° |
| F04 | C02 | F01 | 109.6° | 109.4° |
| C07 | N06 | C05 | 120.1° | 121.1° |
| N06 | C07 | N15 | 122.4° | 121.9° |
| N06 | C07 | S1 | 64.8° | 119.1° |
| N06 | C05 | C02 | 120.3° | 120.4° |
| N06 | C05 | C31 | 119.8° | 119.1° |
| C07 | N15 | C16 | 120.1° | 120.7° |
| N15 | C07 | S1 | 90.0° | 119.1° |
| C05 | C02 | F01 | 109.4° | 109.5° |
| C02 | C05 | C31 | 119.9° | 120.5° |
| C05 | C31 | C16 | 117.6° | 118.3° |
| C05 | C31 | H12 | 121.2° | 120.8° |
| N15 | C16 | C31 | 120.0° | 118.9° |
| N15 | C16 | C17 | 119.9° | 120.6° |
| C31 | C16 | C17 | 120.1° | 120.5° |
| C16 | C31 | H12 | 121.2° | 120.9° |
| C16 | C17 | C30 | 120.3° | 120.1° |
| C16 | C17 | C18 | 119.5° | 120.1° |
| C17 | C30 | C21 | 119.9° | 119.9° |
| C30 | C17 | C18 | 120.2° | 119.8° |
| C17 | C30 | H11 | 120.1° | 120.1° |
| C30 | C21 | O22 | 120.3° | 120.1° |
| C30 | C21 | C20 | 119.9° | 120.0° |
| C21 | C30 | H11 | 120.1° | 120.1° |
| C21 | O22 | C23 | 114.0° | 117.0° |
| O22 | C21 | C20 | 119.8° | 120.0° |
| O22 | C23 | C24 | 108.4° | 109.5° |
| O22 | C23 | H7 | 109.7° | 109.5° |
| O22 | C23 | H8 | 109.8° | 109.5° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C17 | C18 | H6 | 120.0° | 119.9° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C21 | C20 | H10 | 120.0° | 119.9° |
| C23 | C24 | C29 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H7 | 109.8° | 109.5° |
| C24 | C23 | H8 | 109.7° | 109.5° |
| C24 | C29 | C28 | 120.0° | 120.0° |
| C29 | C24 | C25 | 120.0° | 120.0° |
| C24 | C29 | H5 | 120.0° | 120.0° |
| C29 | C28 | C27 | 120.0° | 120.0° |
| C29 | C28 | H4 | 120.0° | 120.0° |
| C28 | C29 | H5 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | H1 | 120.0° | 120.0° |
| C28 | C27 | C26 | 120.0° | 120.0° |
| C28 | C27 | H3 | 120.0° | 120.0° |
| C27 | C28 | H4 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C19 | C18 | H6 | 120.0° | 120.0° |
| C18 | C19 | H9 | 120.0° | 119.9° |
| C20 | C19 | H9 | 120.0° | 119.9° |
| C19 | C20 | H10 | 119.9° | 119.9° |
| C25 | C26 | C27 | 120.0° | 120.0° |
| C26 | C25 | H1 | 120.0° | 120.0° |
| C25 | C26 | H2 | 120.0° | 120.0° |
| C27 | C26 | H2 | 120.0° | 120.0° |
| C26 | C27 | H3 | 120.0° | 120.0° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| C07 | S1 | O1 | 90.0° | 103.0° |
| C07 | S1 | C1 | 90.0° | 103.0° |
| O1 | S1 | C1 | 90.0° | 109.5° |
| S1 | C1 | C2 | 90.0° | 109.5° |
| S1 | C1 | H13 | 90.0° | 109.4° |
| S1 | C1 | H14 | 90.0° | 109.5° |
| C2 | C1 | H13 | 90.0° | 109.5° |
| C2 | C1 | H14 | 90.0° | 109.4° |
| C1 | C2 | H15 | 90.0° | 109.4° |
| C1 | C2 | H16 | 90.0° | 109.5° |
| C1 | C2 | H17 | 90.0° | 109.5° |
| H13 | C1 | H14 | 90.0° | 109.4° |
| H15 | C2 | H16 | 90.0° | 109.5° |
| H15 | C2 | H17 | 90.0° | 109.5° |
| H16 | C2 | H17 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F03 | C02 | F04 | C05 | 119.9° | 120.0° |
| F03 | C02 | F04 | F01 | 120.1° | 120.0° |
| F03 | C02 | C05 | N06 | 109.2° | 30.1° |
| F03 | C02 | C05 | F01 | 119.8° | 120.0° |
| F03 | C02 | C05 | C31 | 70.8° | 150.0° |
| F04 | C02 | C05 | N06 | 10.9° | 150.1° |
| F04 | C02 | C05 | F01 | 120.1° | 120.0° |
| F04 | C02 | C05 | C31 | 169.2° | 30.0° |
| N06 | C07 | N15 | S1 | 59.7° | 179.5° |
| C07 | N06 | C05 | C02 | 180.0° | 180.0° |
| C07 | N06 | C05 | C31 | 0.1° | 0.0° |
| N06 | C07 | N15 | C16 | 0.1° | 0.5° |
| N06 | C07 | S1 | O1 | 90.0° | 155.6° |
| N06 | C07 | S1 | C1 | 90.0° | 90.5° |
| C05 | N06 | C07 | N15 | 0.2° | 0.3° |
| N06 | C05 | C02 | C31 | 180.0° | 179.9° |
| N06 | C05 | C02 | F01 | 131.0° | 90.0° |
| N06 | C05 | C31 | C16 | 0.0° | 0.0° |
| N06 | C05 | C31 | H12 | 180.0° | 180.0° |
| C05 | N06 | C07 | S1 | 72.8° | 179.8° |
| C07 | N15 | C16 | C31 | 0.0° | 0.5° |
| C07 | N15 | C16 | C17 | 179.8° | 179.8° |
| N15 | C07 | S1 | O1 | 90.0° | 23.9° |
| N15 | C07 | S1 | C1 | 90.0° | 90.0° |
| C02 | C05 | C31 | C16 | 180.0° | 180.0° |
| C02 | C05 | C31 | H12 | 0.0° | 0.1° |
| F01 | C02 | C05 | C31 | 49.0° | 90.0° |
| C05 | C31 | C16 | N15 | 0.0° | 0.3° |
| C05 | C31 | C16 | H12 | 180.0° | 179.9° |
| C05 | C31 | C16 | C17 | 179.9° | 180.0° |
| N15 | C16 | C31 | C17 | 179.9° | 179.7° |
| N15 | C16 | C17 | C30 | 98.1° | 4.4° |
| N15 | C16 | C17 | C18 | 82.0° | 175.3° |
| N15 | C16 | C31 | H12 | 180.0° | 179.8° |
| C16 | N15 | C07 | S1 | 59.8° | 180.0° |
| C31 | C16 | C17 | C30 | 82.1° | 175.3° |
| C31 | C16 | C17 | C18 | 97.9° | 5.0° |
| C16 | C17 | C30 | C18 | 179.9° | 179.7° |
| C16 | C17 | C30 | C21 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 0.0° | 0.0° |
| C16 | C17 | C30 | H11 | 0.0° | 0.0° |
| C17 | C16 | C31 | H12 | 0.1° | 0.0° |
| C17 | C30 | C21 | H11 | 180.0° | 179.8° |
| C17 | C30 | C21 | O22 | 180.0° | 179.7° |
| C17 | C30 | C21 | C20 | 0.2° | 0.5° |
| C30 | C17 | C18 | C19 | 0.0° | 0.3° |
| C30 | C17 | C18 | H6 | 179.9° | 179.7° |
| C30 | C21 | O22 | C20 | 179.8° | 179.8° |
| C30 | C21 | O22 | C23 | 110.6° | 179.8° |
| C21 | C30 | C17 | C18 | 0.1° | 0.5° |
| C30 | C21 | C20 | C19 | 0.1° | 0.3° |
| C30 | C21 | C20 | H10 | 179.9° | 179.8° |
| C21 | O22 | C23 | C24 | 111.7° | 180.0° |
| O22 | C21 | C20 | C19 | 179.9° | 180.0° |
| C21 | O22 | C23 | H7 | 8.1° | 60.0° |
| C21 | O22 | C23 | H8 | 128.4° | 60.0° |
| O22 | C21 | C20 | H10 | 0.0° | 0.1° |
| O22 | C21 | C30 | H11 | 0.1° | 0.0° |
| C23 | O22 | C21 | C20 | 69.2° | 0.0° |
| O22 | C23 | C24 | H7 | 119.8° | 120.0° |
| O22 | C23 | C24 | H8 | 119.8° | 120.0° |
| O22 | C23 | C24 | C29 | 67.8° | 90.1° |
| O22 | C23 | C24 | C25 | 112.2° | 90.6° |
| O22 | C23 | H7 | H8 | 120.5° | 120.0° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C18 | C17 | C30 | H11 | 179.9° | 179.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | H9 | 180.0° | 180.0° |
| C20 | C21 | C30 | H11 | 179.9° | 179.7° |
| C23 | C24 | C29 | C25 | 179.9° | 179.3° |
| C23 | C24 | C29 | C28 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 179.9° | 180.0° |
| C23 | C24 | C25 | H1 | 0.0° | 0.3° |
| C23 | C24 | C29 | H5 | 0.1° | 0.7° |
| C24 | C23 | H7 | H8 | 120.5° | 120.0° |
| C24 | C29 | C28 | H5 | 180.0° | 179.4° |
| C24 | C29 | C28 | C27 | 0.1° | 0.3° |
| C29 | C24 | C25 | C26 | 0.1° | 0.6° |
| C29 | C24 | C25 | H1 | 179.9° | 179.7° |
| C24 | C29 | C28 | H4 | 179.9° | 179.7° |
| C29 | C24 | C23 | H7 | 172.3° | 150.0° |
| C29 | C24 | C23 | H8 | 52.0° | 30.0° |
| C28 | C29 | C24 | C25 | 0.1° | 0.6° |
| C29 | C28 | C27 | H4 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C29 | C28 | C27 | H3 | 179.9° | 180.0° |
| C24 | C25 | C26 | H1 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | H2 | 179.9° | 179.7° |
| C25 | C24 | C29 | H5 | 179.9° | 180.0° |
| C25 | C24 | C23 | H7 | 7.6° | 29.4° |
| C25 | C24 | C23 | H8 | 127.9° | 149.4° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | H3 | 180.0° | 179.9° |
| C28 | C27 | C26 | H2 | 179.9° | 180.0° |
| C27 | C28 | C29 | H5 | 179.9° | 179.7° |
| C18 | C19 | C20 | H9 | 180.0° | 179.9° |
| C18 | C19 | C20 | H10 | 179.9° | 179.9° |
| C20 | C19 | C18 | H6 | 180.0° | 180.0° |
| C25 | C26 | C27 | H2 | 180.0° | 180.0° |
| C25 | C26 | C27 | H3 | 179.9° | 180.0° |
| C27 | C26 | C25 | H1 | 179.9° | 180.0° |
| C26 | C27 | C28 | H4 | 179.9° | 180.0° |
| H1 | C25 | C26 | H2 | 0.1° | 0.0° |
| H2 | C26 | C27 | H3 | 0.1° | 0.1° |
| H3 | C27 | C28 | H4 | 0.1° | 0.1° |
| H4 | C28 | C29 | H5 | 0.1° | 0.3° |
| H6 | C18 | C19 | H9 | 0.0° | 0.0° |
| H9 | C19 | C20 | H10 | 0.0° | 0.2° |
| C07 | S1 | O1 | C1 | 90.0° | 109.1° |
| C07 | S1 | C1 | C2 | 90.0° | 180.0° |
| C07 | S1 | C1 | H13 | 90.0° | 60.0° |
| C07 | S1 | C1 | H14 | 90.0° | 60.0° |
| O1 | S1 | C1 | C2 | 90.0° | 71.0° |
| O1 | S1 | C1 | H13 | 90.0° | 49.1° |
| O1 | S1 | C1 | H14 | 90.0° | 169.0° |
| S1 | C1 | C2 | H13 | 90.0° | 120.0° |
| S1 | C1 | C2 | H14 | 90.0° | 120.0° |
| S1 | C1 | H13 | H14 | 90.0° | 120.0° |
| S1 | C1 | C2 | H15 | 90.0° | 60.0° |
| S1 | C1 | C2 | H16 | 90.0° | 180.0° |
| S1 | C1 | C2 | H17 | 90.0° | 60.0° |
| C2 | C1 | H13 | H14 | 90.0° | 120.0° |
| C1 | C2 | H15 | H16 | 90.0° | 120.0° |
| C1 | C2 | H15 | H17 | 90.0° | 120.0° |
| C1 | C2 | H16 | H17 | 90.0° | 120.0° |
| H13 | C1 | C2 | H15 | 90.0° | 60.0° |
| H13 | C1 | C2 | H16 | 90.0° | 59.9° |
| H13 | C1 | C2 | H17 | 90.0° | 180.0° |
| H14 | C1 | C2 | H15 | 90.0° | 180.0° |
| H14 | C1 | C2 | H16 | 90.0° | 60.0° |
| H14 | C1 | C2 | H17 | 90.0° | 60.1° |
| H15 | C2 | H16 | H17 | 90.0° | 120.0° |
