6DV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C20 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C09 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| F18 | C17 | sing | 1.35Å | 1.35Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| C07 | N2 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C06 | N05 | sing | 1.46Å | 1.45Å | |
| N05 | C04 | sing | 1.38Å | 1.40Å | |
| C04 | N22 | doub | 1.32Å | 1.36Å | Aromatic |
| C04 | N03 | sing | 1.34Å | 1.36Å | Aromatic |
| N22 | C23 | sing | 1.34Å | 1.34Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.36Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | N27 | sing | 1.37Å | 1.39Å | Aromatic |
| C02 | N27 | sing | 1.36Å | 1.37Å | Aromatic |
| C02 | N01 | sing | 1.37Å | 1.38Å | |
| N24 | C25 | sing | 1.34Å | 1.32Å | Aromatic |
| N27 | N26 | sing | 1.40Å | 1.36Å | Aromatic |
| C25 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | C28 | sing | 1.48Å | 1.49Å | |
| C28 | C29 | doub | 1.36Å | 1.40Å | Aromatic |
| C28 | O32 | sing | 1.35Å | 1.36Å | Aromatic |
| C29 | C30 | sing | 1.41Å | 1.40Å | Aromatic |
| O32 | C31 | sing | 1.34Å | 1.36Å | Aromatic |
| C30 | C31 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| N05 | H12 | sing | 0.97Å | 1.00Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | C19 | 118.4° | 120.1° |
| F21 | C20 | C14 | 121.1° | 120.1° |
| C20 | C19 | C17 | 120.1° | 120.0° |
| C19 | C20 | C14 | 120.5° | 119.9° |
| C20 | C19 | H6 | 119.9° | 119.9° |
| C19 | C17 | F18 | 120.1° | 119.9° |
| C19 | C17 | C16 | 120.0° | 120.2° |
| C17 | C19 | H6 | 120.0° | 120.1° |
| C20 | C14 | N1 | 120.2° | 120.0° |
| C20 | C14 | C15 | 118.6° | 119.9° |
| C10 | C09 | N2 | 111.5° | 109.3° |
| C09 | C10 | N1 | 112.2° | 109.4° |
| C09 | C10 | H1 | 108.8° | 109.5° |
| C09 | C10 | H2 | 108.8° | 109.5° |
| C10 | C09 | H17 | 109.0° | 109.5° |
| C10 | C09 | H18 | 108.9° | 109.5° |
| C09 | N2 | C07 | 111.5° | 111.0° |
| C09 | N2 | C13 | 110.0° | 110.9° |
| N2 | C09 | H17 | 109.0° | 109.5° |
| N2 | C09 | H18 | 109.0° | 109.5° |
| C10 | N1 | C14 | 117.8° | 111.0° |
| C10 | N1 | C12 | 108.3° | 110.9° |
| N1 | C10 | H1 | 108.8° | 109.5° |
| N1 | C10 | H2 | 108.8° | 109.5° |
| F18 | C17 | C16 | 119.9° | 119.9° |
| C17 | C16 | C15 | 120.1° | 120.1° |
| C17 | C16 | H7 | 120.0° | 120.0° |
| N1 | C14 | C15 | 121.2° | 120.1° |
| C14 | N1 | C12 | 121.7° | 111.0° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | H5 | 119.6° | 120.0° |
| N1 | C12 | C13 | 109.7° | 109.3° |
| N1 | C12 | H8 | 109.4° | 109.5° |
| N1 | C12 | H9 | 109.4° | 109.5° |
| N2 | C07 | C06 | 109.9° | 109.4° |
| C07 | N2 | C13 | 112.9° | 111.0° |
| N2 | C07 | H15 | 109.4° | 109.5° |
| N2 | C07 | H16 | 109.4° | 109.5° |
| C07 | C06 | N05 | 112.3° | 109.5° |
| C07 | C06 | H13 | 108.7° | 109.5° |
| C07 | C06 | H14 | 108.8° | 109.4° |
| C06 | C07 | H15 | 109.4° | 109.5° |
| C06 | C07 | H16 | 109.4° | 109.4° |
| N2 | C13 | C12 | 109.7° | 109.4° |
| N2 | C13 | H3 | 109.4° | 109.5° |
| N2 | C13 | H4 | 109.4° | 109.5° |
| C16 | C15 | H5 | 119.6° | 120.0° |
| C15 | C16 | H7 | 120.0° | 119.9° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| C12 | C13 | H4 | 109.4° | 109.5° |
| C13 | C12 | H8 | 109.4° | 109.5° |
| C13 | C12 | H9 | 109.4° | 109.5° |
| C06 | N05 | C04 | 121.2° | 120.0° |
| C06 | N05 | H12 | 106.5° | 120.0° |
| N05 | C06 | H13 | 108.8° | 109.5° |
| N05 | C06 | H14 | 108.7° | 109.4° |
| N05 | C04 | N22 | 114.9° | 119.4° |
| N05 | C04 | N03 | 119.2° | 119.4° |
| C04 | N05 | H12 | 106.5° | 120.0° |
| N22 | C04 | N03 | 125.9° | 121.2° |
| C04 | N22 | C23 | 115.6° | 120.1° |
| C04 | N03 | C02 | 116.8° | 120.7° |
| N22 | C23 | N24 | 130.4° | 133.4° |
| N22 | C23 | N27 | 121.7° | 119.1° |
| N03 | C02 | N27 | 120.2° | 119.4° |
| N03 | C02 | N01 | 118.2° | 120.3° |
| N24 | C23 | N27 | 107.9° | 107.5° |
| C23 | N24 | C25 | 103.9° | 109.6° |
| C23 | N27 | C02 | 119.9° | 119.5° |
| C23 | N27 | N26 | 109.3° | 106.6° |
| N27 | C02 | N01 | 121.6° | 120.3° |
| C02 | N27 | N26 | 130.8° | 133.9° |
| C02 | N01 | H10 | 109.5° | 120.1° |
| C02 | N01 | H11 | 109.5° | 120.0° |
| N24 | C25 | N26 | 116.3° | 109.4° |
| N24 | C25 | C28 | 120.5° | 125.3° |
| N27 | N26 | C25 | 102.5° | 106.9° |
| N26 | C25 | C28 | 123.2° | 125.3° |
| C25 | C28 | C29 | 133.1° | 125.9° |
| C25 | C28 | O32 | 118.4° | 125.9° |
| C29 | C28 | O32 | 108.5° | 108.2° |
| C28 | C29 | C30 | 107.7° | 106.7° |
| C28 | C29 | H19 | 126.1° | 126.7° |
| C28 | O32 | C31 | 107.4° | 109.4° |
| C29 | C30 | C31 | 105.5° | 107.0° |
| C30 | C29 | H19 | 126.2° | 126.6° |
| C29 | C30 | H20 | 127.3° | 126.5° |
| O32 | C31 | C30 | 110.8° | 108.6° |
| O32 | C31 | H21 | 124.6° | 125.7° |
| C31 | C30 | H20 | 127.2° | 126.4° |
| C30 | C31 | H21 | 124.6° | 125.7° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H10 | N01 | H11 | 109.5° | 120.0° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H15 | C07 | H16 | 109.4° | 109.5° |
| H17 | C09 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | C19 | C14 | 179.9° | 180.0° |
| F21 | C20 | C19 | C17 | 180.0° | 179.8° |
| F21 | C20 | C14 | N1 | 0.0° | 0.1° |
| F21 | C20 | C14 | C15 | 179.9° | 180.0° |
| F21 | C20 | C19 | H6 | 0.0° | 0.0° |
| C20 | C19 | C17 | H6 | 180.0° | 179.8° |
| C20 | C19 | C17 | F18 | 179.9° | 179.7° |
| C20 | C19 | C17 | C16 | 0.1° | 0.2° |
| C19 | C20 | C14 | N1 | 179.9° | 179.9° |
| C19 | C20 | C14 | C15 | 0.0° | 0.1° |
| C17 | C19 | C20 | C14 | 0.1° | 0.3° |
| C19 | C17 | F18 | C16 | 179.7° | 179.9° |
| C19 | C17 | C16 | C15 | 0.1° | 0.0° |
| C19 | C17 | C16 | H7 | 179.9° | 180.0° |
| C20 | C14 | N1 | C10 | 60.1° | 120.1° |
| C20 | C14 | N1 | C15 | 179.9° | 179.9° |
| C20 | C14 | N1 | C12 | 162.0° | 116.2° |
| C20 | C14 | C15 | C16 | 0.0° | 0.2° |
| C20 | C14 | C15 | H5 | 180.0° | 180.0° |
| C14 | C20 | C19 | H6 | 179.9° | 179.9° |
| C10 | C09 | N2 | H17 | 120.3° | 120.0° |
| C10 | C09 | N2 | H18 | 120.3° | 119.9° |
| C09 | C10 | N1 | H1 | 120.4° | 119.9° |
| C09 | C10 | N1 | H2 | 120.4° | 120.0° |
| C09 | C10 | N1 | C14 | 160.6° | 176.8° |
| C09 | C10 | N1 | C12 | 56.4° | 59.4° |
| C10 | C09 | N2 | C07 | 179.6° | 176.8° |
| C10 | C09 | N2 | C13 | 54.4° | 59.3° |
| C09 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C09 | H17 | H18 | 119.0° | 120.1° |
| N2 | C09 | C10 | N1 | 54.1° | 58.4° |
| C09 | N2 | C07 | C13 | 124.4° | 123.8° |
| C09 | N2 | C07 | C06 | 161.3° | 169.9° |
| C09 | N2 | C13 | C12 | 58.9° | 59.3° |
| N2 | C09 | C10 | H1 | 174.6° | 178.3° |
| N2 | C09 | C10 | H2 | 66.3° | 61.6° |
| C09 | N2 | C13 | H3 | 178.9° | 60.7° |
| C09 | N2 | C13 | H4 | 61.1° | 179.3° |
| C09 | N2 | C07 | H15 | 41.2° | 70.1° |
| C09 | N2 | C07 | H16 | 78.6° | 50.0° |
| N2 | C09 | H17 | H18 | 119.1° | 120.0° |
| C10 | N1 | C14 | C12 | 137.9° | 123.8° |
| C10 | N1 | C14 | C15 | 119.9° | 60.1° |
| C10 | N1 | C12 | C13 | 60.5° | 59.3° |
| N1 | C10 | H1 | H2 | 118.7° | 120.1° |
| C10 | N1 | C12 | H8 | 179.4° | 60.6° |
| C10 | N1 | C12 | H9 | 59.5° | 179.3° |
| N1 | C10 | C09 | H17 | 174.5° | 178.4° |
| N1 | C10 | C09 | H18 | 66.1° | 61.5° |
| F18 | C17 | C16 | C15 | 179.9° | 180.0° |
| F18 | C17 | C19 | H6 | 0.1° | 0.1° |
| F18 | C17 | C16 | H7 | 0.2° | 0.1° |
| C17 | C16 | C15 | C14 | 0.0° | 0.2° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C16 | C17 | C19 | H6 | 179.8° | 180.0° |
| N1 | C14 | C15 | C16 | 179.9° | 179.7° |
| C14 | N1 | C12 | C13 | 158.2° | 176.9° |
| C14 | N1 | C10 | H1 | 40.2° | 56.8° |
| C14 | N1 | C10 | H2 | 79.0° | 63.2° |
| N1 | C14 | C15 | H5 | 0.1° | 0.1° |
| C14 | N1 | C12 | H8 | 38.1° | 63.2° |
| C14 | N1 | C12 | H9 | 81.8° | 56.9° |
| C15 | C14 | N1 | C12 | 17.9° | 63.7° |
| C14 | C15 | C16 | H5 | 180.0° | 179.8° |
| C14 | C15 | C16 | H7 | 180.0° | 179.8° |
| N1 | C12 | C13 | N2 | 63.0° | 58.4° |
| N1 | C12 | C13 | H8 | 120.1° | 119.9° |
| N1 | C12 | C13 | H9 | 120.1° | 120.0° |
| C12 | N1 | C10 | H1 | 176.8° | 179.3° |
| C12 | N1 | C10 | H2 | 64.0° | 60.6° |
| N1 | C12 | C13 | H3 | 177.0° | 61.6° |
| N1 | C12 | C13 | H4 | 57.0° | 178.4° |
| N1 | C12 | H8 | H9 | 119.9° | 120.1° |
| N2 | C07 | C06 | H15 | 120.1° | 120.0° |
| N2 | C07 | C06 | H16 | 120.1° | 120.0° |
| C07 | N2 | C13 | C12 | 175.9° | 176.8° |
| N2 | C07 | C06 | N05 | 162.8° | 180.0° |
| C07 | N2 | C13 | H3 | 55.9° | 63.2° |
| C07 | N2 | C13 | H4 | 64.1° | 56.8° |
| N2 | C07 | C06 | H13 | 42.4° | 60.0° |
| N2 | C07 | C06 | H14 | 76.8° | 60.0° |
| N2 | C07 | H15 | H16 | 119.8° | 120.0° |
| C07 | N2 | C09 | H17 | 59.3° | 56.8° |
| C07 | N2 | C09 | H18 | 60.1° | 63.2° |
| C06 | C07 | N2 | C13 | 74.4° | 66.2° |
| C07 | C06 | N05 | H13 | 120.4° | 120.1° |
| C07 | C06 | N05 | H14 | 120.4° | 119.9° |
| C07 | C06 | N05 | C04 | 86.3° | 180.0° |
| C07 | C06 | N05 | H12 | 152.0° | 0.0° |
| C07 | C06 | H13 | H14 | 118.7° | 120.0° |
| C06 | C07 | H15 | H16 | 119.8° | 120.0° |
| N2 | C13 | C12 | H3 | 120.0° | 120.0° |
| N2 | C13 | C12 | H4 | 120.0° | 120.0° |
| N2 | C13 | H3 | H4 | 119.9° | 120.1° |
| N2 | C13 | C12 | H8 | 176.9° | 61.5° |
| N2 | C13 | C12 | H9 | 57.1° | 178.4° |
| C13 | N2 | C07 | H15 | 165.6° | 53.8° |
| C13 | N2 | C07 | H16 | 45.7° | 173.8° |
| C13 | N2 | C09 | H17 | 174.7° | 179.3° |
| C13 | N2 | C09 | H18 | 65.8° | 60.6° |
| C12 | C13 | H3 | H4 | 119.9° | 120.0° |
| C13 | C12 | H8 | H9 | 119.9° | 120.1° |
| C06 | N05 | C04 | H12 | 121.7° | 180.0° |
| C06 | N05 | C04 | N22 | 177.5° | 180.0° |
| C06 | N05 | C04 | N03 | 2.5° | 0.5° |
| N05 | C06 | H13 | H14 | 118.7° | 120.0° |
| N05 | C06 | C07 | H15 | 77.1° | 60.0° |
| N05 | C06 | C07 | H16 | 42.7° | 60.0° |
| N05 | C04 | N22 | N03 | 180.0° | 179.5° |
| N05 | C04 | N22 | C23 | 179.9° | 180.0° |
| N05 | C04 | N03 | C02 | 180.0° | 179.8° |
| C04 | N05 | C06 | H13 | 34.1° | 60.0° |
| C04 | N05 | C06 | H14 | 153.3° | 60.0° |
| N22 | C04 | N03 | C02 | 0.1° | 0.2° |
| C04 | N22 | C23 | N24 | 180.0° | 179.9° |
| C04 | N22 | C23 | N27 | 0.1° | 0.5° |
| N22 | C04 | N05 | H12 | 55.8° | 0.0° |
| N03 | C04 | N22 | C23 | 0.1° | 0.5° |
| C04 | N03 | C02 | N27 | 0.2° | 0.0° |
| C04 | N03 | C02 | N01 | 180.0° | 180.0° |
| N03 | C04 | N05 | H12 | 124.1° | 179.6° |
| N22 | C23 | N24 | N27 | 179.9° | 179.6° |
| N22 | C23 | N27 | C02 | 0.0° | 0.3° |
| N22 | C23 | N24 | C25 | 180.0° | 179.9° |
| N22 | C23 | N27 | N26 | 180.0° | 179.9° |
| N03 | C02 | N27 | C23 | 0.2° | 0.0° |
| N03 | C02 | N27 | N01 | 179.8° | 180.0° |
| N03 | C02 | N27 | N26 | 179.9° | 179.5° |
| N03 | C02 | N01 | H10 | 0.0° | 180.0° |
| N03 | C02 | N01 | H11 | 120.0° | 0.0° |
| N24 | C23 | N27 | C02 | 179.9° | 179.9° |
| N24 | C23 | N27 | N26 | 0.0° | 0.5° |
| C23 | N24 | C25 | N26 | 0.1° | 0.0° |
| C23 | N24 | C25 | C28 | 179.8° | 179.7° |
| C23 | N27 | C02 | N26 | 179.9° | 179.5° |
| C23 | N27 | C02 | N01 | 180.0° | 180.0° |
| N27 | C23 | N24 | C25 | 0.0° | 0.3° |
| C23 | N27 | N26 | C25 | 0.0° | 0.4° |
| C02 | N27 | N26 | C25 | 180.0° | 179.9° |
| N27 | C02 | N01 | H10 | 179.8° | 0.0° |
| N27 | C02 | N01 | H11 | 59.8° | 180.0° |
| N01 | C02 | N27 | N26 | 0.1° | 0.6° |
| C02 | N01 | H10 | H11 | 120.0° | 180.0° |
| N24 | C25 | N26 | N27 | 0.1° | 0.3° |
| N24 | C25 | N26 | C28 | 179.7° | 179.7° |
| N24 | C25 | C28 | C29 | 15.1° | 0.3° |
| N24 | C25 | C28 | O32 | 164.4° | 180.0° |
| N27 | N26 | C25 | C28 | 179.8° | 180.0° |
| N26 | C25 | C28 | C29 | 165.2° | 180.0° |
| N26 | C25 | C28 | O32 | 15.3° | 0.3° |
| C25 | C28 | C29 | O32 | 179.5° | 179.8° |
| C25 | C28 | C29 | C30 | 179.7° | 180.0° |
| C25 | C28 | O32 | C31 | 179.8° | 179.8° |
| C25 | C28 | C29 | H19 | 0.3° | 0.1° |
| C28 | C29 | C30 | H19 | 180.0° | 179.9° |
| C29 | C28 | O32 | C31 | 0.2° | 0.4° |
| C28 | C29 | C30 | C31 | 0.0° | 0.0° |
| C28 | C29 | C30 | H20 | 180.0° | 180.0° |
| O32 | C28 | C29 | C30 | 0.1° | 0.2° |
| C28 | O32 | C31 | C30 | 0.2° | 0.4° |
| O32 | C28 | C29 | H19 | 179.9° | 179.7° |
| C28 | O32 | C31 | H21 | 179.8° | 179.8° |
| C29 | C30 | C31 | O32 | 0.1° | 0.3° |
| C29 | C30 | C31 | H20 | 180.0° | 179.9° |
| C29 | C30 | C31 | H21 | 179.9° | 179.9° |
| O32 | C31 | C30 | H21 | 180.0° | 179.8° |
| O32 | C31 | C30 | H20 | 179.9° | 179.8° |
| C31 | C30 | C29 | H19 | 180.0° | 180.0° |
| H1 | C10 | C09 | H17 | 65.1° | 61.7° |
| H1 | C10 | C09 | H18 | 54.3° | 58.4° |
| H2 | C10 | C09 | H17 | 54.0° | 58.4° |
| H2 | C10 | C09 | H18 | 173.4° | 178.5° |
| H3 | C13 | C12 | H8 | 56.9° | 178.5° |
| H3 | C13 | C12 | H9 | 62.9° | 58.4° |
| H4 | C13 | C12 | H8 | 63.0° | 58.5° |
| H4 | C13 | C12 | H9 | 177.1° | 61.6° |
| H5 | C15 | C16 | H7 | 0.0° | 0.0° |
| H12 | N05 | C06 | H13 | 87.5° | 120.0° |
| H12 | N05 | C06 | H14 | 31.6° | 120.0° |
| H13 | C06 | C07 | H15 | 162.4° | 180.0° |
| H13 | C06 | C07 | H16 | 77.7° | 60.0° |
| H14 | C06 | C07 | H15 | 43.3° | 60.0° |
| H14 | C06 | C07 | H16 | 163.2° | 180.0° |
| H19 | C29 | C30 | H20 | 0.0° | 0.1° |
| H20 | C30 | C31 | H21 | 0.1° | 0.0° |
