67P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.20Å | |
| N20 | C19 | sing | 1.47Å | 1.45Å | |
| N20 | S21 | sing | 1.66Å | 1.66Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| O23 | S21 | doub | 1.42Å | 1.43Å | |
| C13 | C11 | sing | 1.48Å | 1.56Å | |
| C13 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.40Å | |
| S21 | C24 | sing | 1.76Å | 1.81Å | |
| S21 | O22 | doub | 1.42Å | 1.43Å | |
| C24 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | F31 | sing | 1.35Å | 1.34Å | |
| C27 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| N10 | N09 | sing | 1.40Å | 1.35Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| N09 | C07 | sing | 1.35Å | 1.43Å | |
| C28 | CL | sing | 1.74Å | 1.76Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C07 | C04 | sing | 1.48Å | 1.55Å | |
| C04 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| N09 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N20 | H14 | sing | 0.97Å | 1.00Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.2° | 119.8° |
| C15 | C14 | H8 | 119.9° | 120.1° |
| C14 | C15 | H9 | 120.0° | 119.9° |
| C15 | C16 | C19 | 121.0° | 119.8° |
| C15 | C16 | C17 | 119.6° | 120.3° |
| C16 | C15 | H9 | 119.9° | 119.9° |
| C14 | C13 | C11 | 121.1° | 120.1° |
| C14 | C13 | C18 | 119.7° | 119.7° |
| C13 | C14 | H8 | 119.9° | 120.1° |
| O12 | C11 | C13 | 120.7° | 120.0° |
| O12 | C11 | N10 | 121.9° | 120.0° |
| C19 | N20 | S21 | 121.3° | 119.9° |
| N20 | C19 | C16 | 113.6° | 109.4° |
| N20 | C19 | H12 | 108.4° | 109.5° |
| N20 | C19 | H13 | 108.4° | 109.5° |
| C19 | N20 | H14 | 106.4° | 120.1° |
| N20 | S21 | O23 | 111.1° | 106.5° |
| N20 | S21 | C24 | 108.1° | 107.2° |
| N20 | S21 | O22 | 111.8° | 106.4° |
| S21 | N20 | H14 | 106.4° | 120.0° |
| C26 | C25 | C24 | 120.2° | 120.0° |
| C25 | C26 | C27 | 119.3° | 120.0° |
| C26 | C25 | H15 | 119.9° | 119.9° |
| C25 | C26 | H16 | 120.4° | 120.0° |
| C25 | C24 | S21 | 120.4° | 119.9° |
| C25 | C24 | C29 | 120.3° | 120.1° |
| C24 | C25 | H15 | 119.9° | 120.1° |
| C19 | C16 | C17 | 119.5° | 119.8° |
| C16 | C19 | H12 | 108.4° | 109.5° |
| C16 | C19 | H13 | 108.4° | 109.5° |
| C16 | C17 | C18 | 120.2° | 120.2° |
| C16 | C17 | H10 | 119.9° | 119.9° |
| C26 | C27 | F31 | 119.1° | 120.1° |
| C26 | C27 | C28 | 120.4° | 119.9° |
| C27 | C26 | H16 | 120.3° | 120.0° |
| O23 | S21 | C24 | 109.9° | 106.4° |
| O23 | S21 | O22 | 103.1° | 123.2° |
| C11 | C13 | C18 | 119.2° | 120.2° |
| C13 | C11 | N10 | 117.3° | 120.0° |
| C13 | C18 | C17 | 120.1° | 119.8° |
| C13 | C18 | H11 | 120.0° | 120.0° |
| C11 | N10 | N09 | 127.3° | 120.0° |
| C11 | N10 | H7 | 116.4° | 120.0° |
| C24 | S21 | O22 | 112.8° | 106.4° |
| S21 | C24 | C29 | 119.3° | 120.0° |
| C24 | C29 | C28 | 119.5° | 120.0° |
| C24 | C29 | H17 | 120.2° | 120.0° |
| C18 | C17 | H10 | 119.9° | 119.9° |
| C17 | C18 | H11 | 119.9° | 120.1° |
| F31 | C27 | C28 | 120.5° | 120.0° |
| C27 | C28 | C29 | 120.2° | 119.9° |
| C27 | C28 | CL | 121.5° | 120.0° |
| N10 | N09 | C07 | 117.8° | 120.0° |
| N10 | N09 | H6 | 121.1° | 120.0° |
| N09 | N10 | H7 | 116.3° | 120.0° |
| C29 | C28 | CL | 118.3° | 120.1° |
| C28 | C29 | H17 | 120.2° | 119.9° |
| N09 | C07 | O08 | 119.4° | 120.0° |
| N09 | C07 | C04 | 122.2° | 119.9° |
| C07 | N09 | H6 | 121.1° | 120.0° |
| O08 | C07 | C04 | 118.4° | 120.1° |
| C07 | C04 | C05 | 119.8° | 120.1° |
| C07 | C04 | C03 | 120.4° | 120.2° |
| C05 | C04 | C03 | 119.8° | 119.7° |
| C04 | C05 | C06 | 120.3° | 119.9° |
| C04 | C05 | H4 | 119.8° | 120.1° |
| C04 | C03 | C02 | 119.8° | 119.9° |
| C04 | C03 | H3 | 120.1° | 120.0° |
| C05 | C06 | C01 | 119.9° | 120.1° |
| C06 | C05 | H4 | 119.9° | 120.0° |
| C05 | C06 | H5 | 120.1° | 119.9° |
| C03 | C02 | C01 | 120.5° | 120.1° |
| C03 | C02 | H2 | 119.8° | 120.0° |
| C02 | C03 | H3 | 120.1° | 120.1° |
| C06 | C01 | C02 | 119.8° | 120.3° |
| C06 | C01 | H1 | 120.1° | 119.8° |
| C01 | C06 | H5 | 120.0° | 119.9° |
| C02 | C01 | H1 | 120.1° | 119.9° |
| C01 | C02 | H2 | 119.7° | 119.9° |
| H12 | C19 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C19 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | C11 | 179.7° | 180.0° |
| C15 | C14 | C13 | C18 | 0.7° | 0.3° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C19 | N20 | 52.8° | 90.0° |
| C15 | C16 | C19 | C17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | H8 | 179.6° | 180.0° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C15 | C16 | C19 | H12 | 67.8° | 150.0° |
| C15 | C16 | C19 | H13 | 173.4° | 30.0° |
| C14 | C13 | C11 | O12 | 26.7° | 179.7° |
| C14 | C13 | C11 | C18 | 179.0° | 179.7° |
| C14 | C13 | C11 | N10 | 152.7° | 0.3° |
| C14 | C13 | C18 | C17 | 0.7° | 0.6° |
| C13 | C14 | C15 | H9 | 179.7° | 180.0° |
| C14 | C13 | C18 | H11 | 179.3° | 179.7° |
| O12 | C11 | C13 | N10 | 179.4° | 180.0° |
| O12 | C11 | C13 | C18 | 154.2° | 0.0° |
| O12 | C11 | N10 | N09 | 0.4° | 0.0° |
| O12 | C11 | N10 | H7 | 179.6° | 180.0° |
| C19 | N20 | S21 | H14 | 121.7° | 180.0° |
| N20 | C19 | C16 | H12 | 120.6° | 120.0° |
| N20 | C19 | C16 | H13 | 120.6° | 120.0° |
| N20 | C19 | C16 | C17 | 127.2° | 90.1° |
| C19 | N20 | S21 | O23 | 170.4° | 48.5° |
| C19 | N20 | S21 | C24 | 69.0° | 65.1° |
| C19 | N20 | S21 | O22 | 55.8° | 178.5° |
| N20 | C19 | H12 | H13 | 118.1° | 120.1° |
| N20 | S21 | C24 | C25 | 76.7° | 89.8° |
| S21 | N20 | C19 | C16 | 68.9° | 165.0° |
| N20 | S21 | O23 | C24 | 119.6° | 114.1° |
| N20 | S21 | O23 | O22 | 119.9° | 123.0° |
| N20 | S21 | C24 | O22 | 124.1° | 113.5° |
| N20 | S21 | C24 | C29 | 101.9° | 90.0° |
| S21 | N20 | C19 | H12 | 170.4° | 45.0° |
| S21 | N20 | C19 | H13 | 51.7° | 75.1° |
| C26 | C25 | C24 | H15 | 180.0° | 180.0° |
| C25 | C26 | C27 | H16 | 180.0° | 180.0° |
| C26 | C25 | C24 | S21 | 179.1° | 180.0° |
| C26 | C25 | C24 | C29 | 0.6° | 0.3° |
| C25 | C26 | C27 | F31 | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | S21 | O23 | 44.7° | 23.8° |
| C25 | C24 | S21 | C29 | 178.6° | 179.8° |
| C25 | C24 | S21 | O22 | 159.1° | 156.7° |
| C25 | C24 | C29 | C28 | 0.5° | 0.5° |
| C24 | C25 | C26 | H16 | 179.7° | 180.0° |
| C25 | C24 | C29 | H17 | 179.5° | 179.8° |
| C19 | C16 | C17 | C18 | 179.9° | 179.8° |
| C19 | C16 | C15 | H9 | 0.0° | 0.0° |
| C19 | C16 | C17 | H10 | 0.1° | 0.1° |
| C16 | C19 | H12 | H13 | 118.1° | 120.0° |
| C16 | C19 | N20 | H14 | 169.4° | 15.0° |
| C16 | C17 | C18 | C13 | 0.4° | 0.6° |
| C16 | C17 | C18 | H10 | 180.0° | 179.7° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C16 | C17 | C18 | H11 | 179.6° | 179.7° |
| C17 | C16 | C19 | H12 | 112.2° | 29.9° |
| C17 | C16 | C19 | H13 | 6.6° | 150.0° |
| C26 | C27 | F31 | C28 | 179.8° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.3° |
| C26 | C27 | C28 | CL | 179.9° | 180.0° |
| C27 | C26 | C25 | H15 | 179.7° | 180.0° |
| O23 | S21 | C24 | O22 | 114.4° | 132.9° |
| O23 | S21 | C24 | C29 | 136.7° | 156.4° |
| O23 | S21 | N20 | H14 | 48.7° | 131.4° |
| C11 | C13 | C18 | C17 | 179.8° | 179.7° |
| C13 | C11 | N10 | N09 | 179.8° | 180.0° |
| C13 | C11 | N10 | H7 | 0.2° | 0.0° |
| C11 | C13 | C14 | H8 | 0.2° | 0.0° |
| C11 | C13 | C18 | H11 | 0.2° | 0.0° |
| C18 | C13 | C11 | N10 | 26.4° | 180.0° |
| C13 | C18 | C17 | H11 | 180.0° | 179.7° |
| C18 | C13 | C14 | H8 | 179.3° | 179.7° |
| C13 | C18 | C17 | H10 | 179.6° | 179.7° |
| C11 | N10 | N09 | H7 | 180.0° | 179.9° |
| C11 | N10 | N09 | C07 | 105.5° | 180.0° |
| C11 | N10 | N09 | H6 | 74.5° | 0.0° |
| S21 | C24 | C29 | C28 | 179.0° | 179.7° |
| C24 | S21 | N20 | H14 | 169.4° | 115.0° |
| S21 | C24 | C25 | H15 | 0.9° | 0.0° |
| S21 | C24 | C29 | H17 | 1.0° | 0.0° |
| O22 | S21 | C24 | C29 | 22.3° | 23.5° |
| O22 | S21 | N20 | H14 | 65.9° | 1.5° |
| C24 | C29 | C28 | C27 | 0.1° | 0.6° |
| C24 | C29 | C28 | H17 | 180.0° | 179.7° |
| C24 | C29 | C28 | CL | 179.8° | 179.8° |
| C29 | C24 | C25 | H15 | 179.4° | 179.8° |
| F31 | C27 | C28 | C29 | 180.0° | 179.7° |
| F31 | C27 | C28 | CL | 0.1° | 0.0° |
| F31 | C27 | C26 | H16 | 0.0° | 0.0° |
| C27 | C28 | C29 | CL | 179.9° | 179.7° |
| C28 | C27 | C26 | H16 | 179.9° | 180.0° |
| C27 | C28 | C29 | H17 | 180.0° | 179.7° |
| N10 | N09 | C07 | H6 | 180.0° | 179.9° |
| N10 | N09 | C07 | O08 | 1.7° | 0.0° |
| N10 | N09 | C07 | C04 | 178.2° | 180.0° |
| N09 | C07 | O08 | C04 | 179.9° | 180.0° |
| N09 | C07 | C04 | C05 | 165.5° | 179.9° |
| N09 | C07 | C04 | C03 | 16.1° | 0.2° |
| C07 | N09 | N10 | H7 | 74.4° | 0.0° |
| CL | C28 | C29 | H17 | 0.2° | 0.0° |
| O08 | C07 | C04 | C05 | 14.6° | 0.0° |
| O08 | C07 | C04 | C03 | 163.8° | 179.7° |
| O08 | C07 | N09 | H6 | 178.2° | 180.0° |
| C07 | C04 | C05 | C03 | 178.4° | 179.7° |
| C07 | C04 | C05 | C06 | 179.4° | 180.0° |
| C07 | C04 | C03 | C02 | 179.2° | 179.7° |
| C07 | C04 | C03 | H3 | 0.8° | 0.2° |
| C07 | C04 | C05 | H4 | 0.6° | 0.3° |
| C04 | C07 | N09 | H6 | 1.9° | 0.1° |
| C04 | C05 | C06 | H4 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C04 | C05 | C06 | C01 | 0.5° | 0.6° |
| C05 | C04 | C03 | H3 | 179.2° | 179.9° |
| C04 | C05 | C06 | H5 | 179.5° | 179.9° |
| C03 | C04 | C05 | C06 | 1.0° | 0.3° |
| C04 | C03 | C02 | H3 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.3° | 0.1° |
| C04 | C03 | C02 | H2 | 179.7° | 180.0° |
| C03 | C04 | C05 | H4 | 179.0° | 180.0° |
| C05 | C06 | C01 | H5 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C03 | C02 | C01 | C06 | 0.1° | 0.2° |
| C03 | C02 | C01 | H2 | 180.0° | 179.9° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C06 | C01 | C02 | H2 | 179.9° | 179.7° |
| C01 | C06 | C05 | H4 | 179.5° | 179.8° |
| C01 | C02 | C03 | H3 | 179.7° | 180.0° |
| C02 | C01 | C06 | H5 | 180.0° | 180.0° |
| H1 | C01 | C02 | H2 | 0.1° | 0.0° |
| H1 | C01 | C06 | H5 | 0.1° | 0.2° |
| H2 | C02 | C03 | H3 | 0.3° | 0.1° |
| H4 | C05 | C06 | H5 | 0.5° | 0.3° |
| H6 | N09 | N10 | H7 | 105.6° | 179.9° |
| H8 | C14 | C15 | H9 | 0.4° | 0.1° |
| H10 | C17 | C18 | H11 | 0.4° | 0.0° |
| H12 | C19 | N20 | H14 | 48.8° | 134.9° |
| H13 | C19 | N20 | H14 | 70.0° | 105.0° |
| H15 | C25 | C26 | H16 | 0.3° | 0.0° |






