CV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.47Å | |
| O04 | S03 | doub | 1.42Å | 1.46Å | |
| C06 | S03 | sing | 1.76Å | 1.76Å | |
| C06 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.42Å | |
| S03 | N02 | sing | 1.66Å | 1.71Å | |
| S03 | O05 | doub | 1.42Å | 1.45Å | |
| F24 | C22 | sing | 1.40Å | 1.38Å | |
| N11 | C12 | sing | 1.39Å | 1.40Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| F25 | C22 | sing | 1.40Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | N28 | sing | 1.33Å | 1.34Å | Aromatic |
| C22 | C19 | sing | 1.51Å | 1.51Å | |
| C22 | F23 | sing | 1.40Å | 1.38Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N28 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.41Å | |
| C16 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | N15 | sing | 1.39Å | 1.41Å | |
| C14 | N26 | doub | 1.33Å | 1.34Å | Aromatic |
| C27 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 119.5° | 120.1° |
| C08 | C07 | C06 | 118.9° | 120.1° |
| C08 | C07 | H9 | 120.6° | 119.9° |
| C07 | C08 | H10 | 120.2° | 120.0° |
| C08 | C09 | C10 | 121.8° | 119.9° |
| C09 | C08 | H10 | 120.3° | 119.9° |
| C08 | C09 | H11 | 119.1° | 120.0° |
| C07 | C06 | S03 | 118.2° | 119.9° |
| C07 | C06 | C29 | 122.2° | 120.1° |
| C06 | C07 | H9 | 120.6° | 120.0° |
| C09 | C10 | C29 | 118.5° | 119.8° |
| C09 | C10 | N11 | 117.4° | 120.0° |
| C10 | C09 | H11 | 119.1° | 120.0° |
| C01 | N02 | S03 | 116.5° | 120.0° |
| N02 | C01 | H5 | 109.5° | 109.4° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.4° |
| C01 | N02 | H8 | 107.7° | 120.0° |
| O04 | S03 | C06 | 107.7° | 106.3° |
| O04 | S03 | N02 | 110.1° | 106.4° |
| O04 | S03 | O05 | 124.2° | 123.1° |
| S03 | C06 | C29 | 119.6° | 120.0° |
| C06 | S03 | N02 | 101.3° | 107.2° |
| C06 | S03 | O05 | 104.8° | 106.4° |
| C06 | C29 | C10 | 119.2° | 120.0° |
| C06 | C29 | H16 | 120.4° | 120.1° |
| C29 | C10 | N11 | 124.1° | 120.1° |
| C10 | C29 | H16 | 120.4° | 120.0° |
| C10 | N11 | C12 | 126.3° | 120.0° |
| C10 | N11 | H12 | 116.9° | 120.0° |
| N02 | S03 | O05 | 106.2° | 106.4° |
| S03 | N02 | H8 | 107.7° | 120.0° |
| F24 | C22 | F25 | 103.0° | 109.5° |
| F24 | C22 | C19 | 115.4° | 109.5° |
| F24 | C22 | F23 | 109.0° | 109.5° |
| N11 | C12 | C13 | 116.7° | 120.5° |
| N11 | C12 | N28 | 121.6° | 120.5° |
| C12 | N11 | H12 | 116.8° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C18 | C17 | H2 | 119.6° | 120.0° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| C18 | C19 | C22 | 123.3° | 119.9° |
| C18 | C19 | C20 | 119.0° | 120.1° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| F25 | C22 | C19 | 110.9° | 109.4° |
| F25 | C22 | F23 | 104.6° | 109.5° |
| C13 | C12 | N28 | 121.7° | 119.0° |
| C12 | C13 | C14 | 117.6° | 118.3° |
| C12 | C13 | H1 | 121.2° | 120.8° |
| C12 | N28 | C27 | 116.4° | 120.9° |
| C19 | C22 | F23 | 113.0° | 109.5° |
| C22 | C19 | C20 | 117.7° | 119.9° |
| C17 | C16 | N15 | 125.5° | 120.1° |
| C17 | C16 | C21 | 118.7° | 119.9° |
| C16 | C17 | H2 | 119.6° | 120.1° |
| C13 | C14 | N15 | 122.0° | 120.5° |
| C13 | C14 | N26 | 122.1° | 119.1° |
| C14 | C13 | H1 | 121.2° | 120.9° |
| C19 | C20 | C21 | 120.6° | 120.1° |
| C19 | C20 | H3 | 119.7° | 119.9° |
| N28 | C27 | N26 | 126.6° | 121.9° |
| N28 | C27 | H15 | 116.8° | 119.1° |
| N15 | C16 | C21 | 115.8° | 120.1° |
| C16 | N15 | C14 | 129.8° | 120.0° |
| C16 | N15 | H13 | 115.0° | 120.1° |
| C16 | C21 | C20 | 120.8° | 119.9° |
| C16 | C21 | H4 | 119.6° | 120.1° |
| N15 | C14 | N26 | 115.8° | 120.4° |
| C14 | N15 | H13 | 115.1° | 119.9° |
| C14 | N26 | C27 | 115.6° | 120.8° |
| N26 | C27 | H15 | 116.7° | 119.0° |
| C21 | C20 | H3 | 119.7° | 120.0° |
| C20 | C21 | H4 | 119.6° | 120.0° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H10 | 180.0° | 179.1° |
| C08 | C07 | C06 | H9 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.4° | 0.6° |
| C08 | C07 | C06 | S03 | 179.7° | 179.4° |
| C08 | C07 | C06 | C29 | 0.1° | 0.6° |
| C07 | C08 | C09 | H11 | 179.6° | 179.4° |
| C09 | C08 | C07 | C06 | 0.2° | 0.9° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C29 | 0.2° | 0.0° |
| C08 | C09 | C10 | N11 | 179.9° | 179.7° |
| C09 | C08 | C07 | H9 | 179.8° | 179.7° |
| C07 | C06 | S03 | O04 | 17.4° | 156.5° |
| C07 | C06 | S03 | C29 | 179.6° | 180.0° |
| C07 | C06 | C29 | C10 | 0.3° | 0.0° |
| C07 | C06 | S03 | N02 | 133.1° | 90.0° |
| C07 | C06 | S03 | O05 | 116.6° | 23.6° |
| C06 | C07 | C08 | H10 | 179.8° | 180.0° |
| C07 | C06 | C29 | H16 | 179.7° | 180.0° |
| C09 | C10 | C29 | C06 | 0.1° | 0.3° |
| C09 | C10 | C29 | N11 | 179.7° | 179.7° |
| C09 | C10 | N11 | C12 | 178.3° | 38.9° |
| C10 | C09 | C08 | H10 | 179.6° | 179.7° |
| C09 | C10 | N11 | H12 | 1.7° | 141.1° |
| C09 | C10 | C29 | H16 | 179.9° | 179.7° |
| C01 | N02 | S03 | O04 | 33.3° | 178.5° |
| C01 | N02 | S03 | C06 | 80.5° | 65.0° |
| C01 | N02 | S03 | H8 | 121.0° | 180.0° |
| C01 | N02 | S03 | O05 | 170.3° | 48.6° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H7 | 120.0° | 119.9° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O04 | S03 | C06 | N02 | 115.7° | 113.5° |
| O04 | S03 | C06 | O05 | 134.0° | 132.9° |
| O04 | S03 | C06 | C29 | 162.9° | 23.5° |
| O04 | S03 | N02 | O05 | 136.9° | 132.9° |
| O04 | S03 | N02 | H8 | 154.4° | 1.5° |
| S03 | C06 | C29 | C10 | 179.8° | 179.9° |
| C06 | S03 | N02 | O05 | 109.2° | 113.6° |
| C06 | S03 | N02 | H8 | 40.5° | 115.0° |
| S03 | C06 | C07 | H9 | 0.3° | 0.1° |
| S03 | C06 | C29 | H16 | 0.1° | 0.1° |
| C06 | C29 | C10 | H16 | 180.0° | 180.0° |
| C06 | C29 | C10 | N11 | 179.6° | 180.0° |
| C29 | C06 | S03 | N02 | 47.3° | 90.0° |
| C29 | C06 | S03 | O05 | 63.1° | 156.4° |
| C29 | C06 | C07 | H9 | 179.9° | 180.0° |
| C29 | C10 | N11 | C12 | 2.0° | 141.4° |
| C29 | C10 | C09 | H11 | 179.8° | 180.0° |
| C29 | C10 | N11 | H12 | 178.0° | 38.6° |
| C10 | N11 | C12 | H12 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 177.4° | 173.7° |
| C10 | N11 | C12 | N28 | 2.6° | 6.4° |
| N11 | C10 | C09 | H11 | 0.1° | 0.3° |
| N11 | C10 | C29 | H16 | 0.4° | 0.0° |
| S03 | N02 | C01 | H5 | 180.0° | 180.0° |
| S03 | N02 | C01 | H6 | 60.0° | 60.0° |
| S03 | N02 | C01 | H7 | 60.0° | 60.0° |
| O05 | S03 | N02 | H8 | 68.7° | 131.4° |
| F24 | C22 | C19 | C18 | 3.6° | 150.0° |
| F24 | C22 | F25 | C19 | 123.9° | 120.0° |
| F24 | C22 | F25 | F23 | 114.0° | 120.1° |
| F24 | C22 | C19 | F23 | 126.4° | 120.0° |
| F24 | C22 | C19 | C20 | 176.0° | 30.0° |
| N11 | C12 | C13 | N28 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 179.9° | 180.0° |
| N11 | C12 | N28 | C27 | 179.9° | 179.5° |
| N11 | C12 | C13 | H1 | 0.1° | 0.2° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C22 | 179.4° | 179.9° |
| C18 | C17 | C16 | H2 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C16 | N15 | 180.0° | 179.8° |
| C18 | C17 | C16 | C21 | 0.0° | 0.2° |
| C18 | C19 | C22 | F25 | 120.2° | 30.0° |
| C18 | C19 | C22 | C20 | 179.6° | 180.0° |
| C18 | C19 | C22 | F23 | 122.8° | 89.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | H2 | 179.9° | 179.7° |
| C18 | C19 | C20 | H3 | 179.9° | 179.7° |
| F25 | C22 | C19 | F23 | 117.1° | 120.0° |
| F25 | C22 | C19 | C20 | 59.4° | 150.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C13 | C12 | N28 | C27 | 0.1° | 0.5° |
| C12 | C13 | C14 | N15 | 179.9° | 179.8° |
| C12 | C13 | C14 | N26 | 0.3° | 0.2° |
| C13 | C12 | N11 | H12 | 2.6° | 6.3° |
| N28 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | N28 | C27 | N26 | 0.2° | 0.7° |
| N28 | C12 | C13 | H1 | 179.9° | 179.8° |
| N28 | C12 | N11 | H12 | 177.5° | 173.6° |
| C12 | N28 | C27 | H15 | 179.8° | 179.7° |
| C22 | C19 | C20 | C21 | 179.5° | 179.8° |
| C22 | C19 | C20 | H3 | 0.5° | 0.2° |
| C22 | C19 | C18 | H14 | 0.6° | 0.0° |
| F23 | C22 | C19 | C20 | 57.6° | 90.0° |
| C17 | C16 | N15 | C21 | 180.0° | 180.0° |
| C17 | C16 | N15 | C14 | 0.7° | 140.9° |
| C17 | C16 | C21 | C20 | 0.1° | 0.5° |
| C17 | C16 | C21 | H4 | 179.9° | 179.6° |
| C17 | C16 | N15 | H13 | 179.3° | 39.1° |
| C16 | C17 | C18 | H14 | 179.8° | 180.0° |
| C13 | C14 | N15 | C16 | 17.3° | 172.4° |
| C13 | C14 | N15 | N26 | 179.6° | 180.0° |
| C13 | C14 | N26 | C27 | 0.6° | 0.0° |
| C13 | C14 | N15 | H13 | 162.7° | 7.6° |
| C19 | C20 | C21 | C16 | 0.0° | 0.5° |
| C19 | C20 | C21 | H3 | 180.0° | 179.5° |
| C19 | C20 | C21 | H4 | 180.0° | 179.6° |
| C20 | C19 | C18 | H14 | 179.8° | 180.0° |
| N28 | C27 | N26 | C14 | 0.6° | 0.4° |
| N28 | C27 | N26 | H15 | 180.0° | 179.6° |
| C16 | N15 | C14 | H13 | 180.0° | 180.0° |
| C16 | N15 | C14 | N26 | 163.1° | 7.6° |
| N15 | C16 | C21 | C20 | 179.9° | 179.5° |
| N15 | C16 | C17 | H2 | 0.0° | 0.0° |
| N15 | C16 | C21 | H4 | 0.1° | 0.4° |
| C21 | C16 | N15 | C14 | 179.3° | 39.2° |
| C16 | C21 | C20 | H4 | 180.0° | 179.9° |
| C21 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C21 | C20 | H3 | 180.0° | 180.0° |
| C21 | C16 | N15 | H13 | 0.7° | 140.9° |
| N15 | C14 | N26 | C27 | 179.8° | 180.0° |
| N15 | C14 | C13 | H1 | 0.2° | 0.0° |
| N26 | C14 | C13 | H1 | 179.7° | 180.0° |
| N26 | C14 | N15 | H13 | 16.9° | 172.4° |
| C14 | N26 | C27 | H15 | 179.4° | 180.0° |
| H2 | C17 | C18 | H14 | 0.1° | 0.2° |
| H3 | C20 | C21 | H4 | 0.0° | 0.1° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H5 | C01 | N02 | H8 | 59.0° | 0.0° |
| H6 | C01 | N02 | H8 | 61.0° | 120.0° |
| H7 | C01 | N02 | H8 | 179.0° | 120.0° |
| H9 | C07 | C08 | H10 | 0.2° | 0.6° |
| H10 | C08 | C09 | H11 | 0.4° | 0.4° |
