64B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| O21 | C17 | sing | 1.36Å | 1.43Å | |
| O21 | C22 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.34Å | Aromatic |
| O13 | C10 | doub | 1.21Å | 1.26Å | |
| C14 | N9 | sing | 1.40Å | 1.48Å | |
| C14 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | N9 | sing | 1.32Å | 1.32Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.34Å | |
| C19 | F20 | sing | 1.35Å | 1.35Å | |
| C11 | S12 | sing | 1.82Å | 1.75Å | |
| N3 | C2 | trip | 1.14Å | 1.20Å | |
| C8 | S12 | sing | 1.72Å | 1.76Å | |
| C8 | C1 | doub | 1.40Å | 1.34Å | |
| C2 | C1 | sing | 1.43Å | 1.31Å | |
| C1 | C4 | sing | 1.42Å | 1.49Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | O6 | sing | 1.35Å | 1.38Å | |
| O6 | C7 | sing | 1.43Å | 1.48Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 122.2° | 120.1° |
| C16 | C15 | C14 | 114.3° | 120.0° |
| C16 | C15 | H8 | 122.9° | 120.0° |
| C15 | C16 | H9 | 118.9° | 119.9° |
| C16 | C17 | O21 | 117.5° | 120.0° |
| C16 | C17 | C18 | 121.9° | 120.0° |
| C17 | C16 | H9 | 118.9° | 120.0° |
| C17 | O21 | C22 | 115.9° | 117.0° |
| O21 | C17 | C18 | 120.5° | 120.0° |
| O21 | C22 | H11 | 109.5° | 109.5° |
| O21 | C22 | H12 | 109.4° | 109.5° |
| O21 | C22 | H13 | 109.5° | 109.5° |
| C15 | C14 | N9 | 118.7° | 120.0° |
| C15 | C14 | C19 | 122.6° | 120.0° |
| C14 | C15 | H8 | 122.9° | 120.0° |
| C17 | C18 | C19 | 118.2° | 120.0° |
| C17 | C18 | H10 | 120.9° | 119.9° |
| O13 | C10 | N9 | 126.7° | 123.5° |
| O13 | C10 | C11 | 120.6° | 123.5° |
| N9 | C14 | C19 | 118.6° | 120.0° |
| C14 | N9 | C10 | 113.8° | 119.8° |
| C14 | N9 | C8 | 126.1° | 119.8° |
| C14 | C19 | C18 | 120.8° | 120.0° |
| C14 | C19 | F20 | 117.7° | 120.0° |
| N9 | C10 | C11 | 112.7° | 113.0° |
| C10 | N9 | C8 | 119.9° | 120.4° |
| C10 | C11 | S12 | 103.1° | 103.3° |
| C10 | C11 | H6 | 111.0° | 110.7° |
| C10 | C11 | H7 | 111.0° | 110.7° |
| C18 | C19 | F20 | 121.5° | 120.0° |
| C19 | C18 | H10 | 120.9° | 120.1° |
| N9 | C8 | S12 | 107.2° | 108.6° |
| N9 | C8 | C1 | 127.8° | 125.7° |
| C11 | S12 | C8 | 95.4° | 94.9° |
| S12 | C11 | H6 | 111.0° | 110.6° |
| S12 | C11 | H7 | 111.0° | 110.6° |
| N3 | C2 | C1 | 177.5° | 180.0° |
| S12 | C8 | C1 | 124.6° | 125.8° |
| C8 | C1 | C2 | 128.3° | 120.0° |
| C8 | C1 | C4 | 118.5° | 120.0° |
| C2 | C1 | C4 | 111.8° | 120.0° |
| C1 | C4 | O5 | 118.3° | 120.0° |
| C1 | C4 | O6 | 115.4° | 120.0° |
| O5 | C4 | O6 | 126.0° | 120.0° |
| C4 | O6 | C7 | 116.1° | 117.0° |
| O6 | C7 | H2 | 109.5° | 109.5° |
| O6 | C7 | H3 | 109.5° | 109.5° |
| O6 | C7 | H4 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H6 | C11 | H7 | 109.5° | 110.7° |
| H11 | C22 | H12 | 109.5° | 109.4° |
| H11 | C22 | H13 | 109.4° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | O21 | 176.7° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.9° | 0.0° |
| C16 | C15 | C14 | N9 | 177.6° | 180.0° |
| C16 | C15 | C14 | C19 | 1.4° | 0.2° |
| C16 | C17 | O21 | C18 | 175.0° | 180.0° |
| C16 | C17 | O21 | C22 | 173.3° | 180.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | C16 | C15 | H8 | 179.1° | 179.9° |
| C16 | C17 | C18 | H10 | 179.6° | 179.9° |
| O21 | C17 | C18 | C19 | 175.1° | 179.8° |
| O21 | C17 | C16 | H9 | 3.3° | 0.0° |
| O21 | C17 | C18 | H10 | 4.9° | 0.0° |
| C17 | O21 | C22 | H11 | 180.0° | 179.9° |
| C17 | O21 | C22 | H12 | 60.0° | 60.0° |
| C17 | O21 | C22 | H13 | 60.0° | 60.0° |
| C22 | O21 | C17 | C18 | 11.7° | 0.0° |
| O21 | C22 | H11 | H12 | 120.0° | 120.0° |
| O21 | C22 | H11 | H13 | 120.0° | 120.1° |
| O21 | C22 | H12 | H13 | 120.0° | 120.0° |
| C15 | C14 | N9 | C19 | 176.4° | 179.8° |
| C15 | C14 | N9 | C10 | 70.1° | 89.8° |
| C15 | C14 | C19 | C18 | 3.0° | 0.5° |
| C15 | C14 | N9 | C8 | 115.9° | 90.3° |
| C15 | C14 | C19 | F20 | 178.9° | 179.7° |
| C14 | C15 | C16 | H9 | 179.1° | 180.0° |
| C17 | C18 | C19 | C14 | 2.0° | 0.5° |
| C17 | C18 | C19 | H10 | 180.0° | 179.8° |
| C17 | C18 | C19 | F20 | 179.9° | 179.7° |
| C18 | C17 | C16 | H9 | 178.2° | 180.0° |
| O13 | C10 | N9 | C14 | 0.5° | 0.0° |
| O13 | C10 | N9 | C11 | 178.6° | 180.0° |
| O13 | C10 | N9 | C8 | 174.9° | 179.9° |
| O13 | C10 | C11 | S12 | 169.1° | 180.0° |
| O13 | C10 | C11 | H6 | 50.1° | 61.6° |
| O13 | C10 | C11 | H7 | 72.0° | 61.6° |
| C14 | N9 | C10 | C8 | 174.4° | 179.9° |
| C14 | N9 | C10 | C11 | 179.1° | 180.0° |
| N9 | C14 | C19 | C18 | 179.2° | 179.7° |
| N9 | C14 | C19 | F20 | 2.6° | 0.0° |
| C14 | N9 | C8 | S12 | 170.8° | 180.0° |
| C14 | N9 | C8 | C1 | 1.7° | 0.3° |
| N9 | C14 | C15 | H8 | 2.3° | 0.1° |
| C19 | C14 | N9 | C10 | 106.2° | 90.0° |
| C14 | C19 | C18 | F20 | 178.1° | 179.8° |
| C19 | C14 | N9 | C8 | 67.7° | 90.0° |
| C19 | C14 | C15 | H8 | 178.6° | 179.7° |
| C14 | C19 | C18 | H10 | 178.0° | 179.7° |
| N9 | C10 | C11 | S12 | 12.3° | 0.0° |
| C10 | N9 | C8 | S12 | 2.9° | 0.1° |
| C10 | N9 | C8 | C1 | 175.3° | 179.7° |
| N9 | C10 | C11 | H6 | 131.2° | 118.4° |
| N9 | C10 | C11 | H7 | 106.7° | 118.4° |
| C11 | C10 | N9 | C8 | 6.5° | 0.0° |
| C10 | C11 | S12 | H6 | 119.0° | 118.5° |
| C10 | C11 | S12 | H7 | 119.0° | 118.4° |
| C10 | C11 | S12 | C8 | 11.7° | 0.0° |
| C10 | C11 | H6 | H7 | 122.9° | 123.1° |
| N9 | C8 | S12 | C11 | 9.2° | 0.0° |
| N9 | C8 | S12 | C1 | 172.8° | 179.7° |
| N9 | C8 | C1 | C2 | 16.0° | 0.4° |
| N9 | C8 | C1 | C4 | 179.0° | 179.7° |
| F20 | C19 | C18 | H10 | 0.1° | 0.1° |
| C11 | S12 | C8 | C1 | 178.0° | 179.7° |
| S12 | C11 | H6 | H7 | 123.0° | 123.0° |
| N3 | C2 | C1 | C8 | 47.7° | 35.4° |
| N3 | C2 | C1 | C4 | 146.4° | 144.6° |
| S12 | C8 | C1 | C2 | 172.8° | 180.0° |
| S12 | C8 | C1 | C4 | 7.8° | 0.1° |
| C8 | S12 | C11 | H6 | 130.7° | 118.4° |
| C8 | S12 | C11 | H7 | 107.2° | 118.5° |
| C8 | C1 | C2 | C4 | 165.8° | 180.0° |
| C8 | C1 | C4 | O5 | 13.5° | 0.0° |
| C8 | C1 | C4 | O6 | 171.8° | 180.0° |
| C2 | C1 | C4 | O5 | 179.1° | 180.0° |
| C2 | C1 | C4 | O6 | 4.4° | 0.0° |
| C1 | C4 | O5 | O6 | 174.1° | 180.0° |
| C1 | C4 | O6 | C7 | 178.0° | 180.0° |
| O5 | C4 | O6 | C7 | 7.8° | 0.0° |
| C4 | O6 | C7 | H2 | 180.0° | 60.0° |
| C4 | O6 | C7 | H3 | 60.0° | 180.0° |
| C4 | O6 | C7 | H4 | 60.0° | 60.0° |
| O6 | C7 | H2 | H3 | 120.0° | 120.0° |
| O6 | C7 | H2 | H4 | 120.0° | 120.0° |
| O6 | C7 | H3 | H4 | 120.0° | 120.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H8 | C15 | C16 | H9 | 0.9° | 0.0° |
| H11 | C22 | H12 | H13 | 120.0° | 120.0° |
