JVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F32 | C28 | sing | 1.35Å | 1.34Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| N23 | C21 | sing | 1.35Å | 1.39Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C25 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | O24 | sing | 1.36Å | 1.39Å | |
| C30 | F31 | sing | 1.35Å | 1.34Å | |
| C21 | C8 | sing | 1.47Å | 1.45Å | |
| O24 | C3 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.44Å | |
| C7 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
| N20 | C9 | sing | 1.38Å | 1.35Å | |
| C9 | N10 | sing | 1.35Å | 1.36Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.34Å | Aromatic |
| N10 | C12 | sing | 1.46Å | 1.52Å | |
| C12 | C17 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C17 | N16 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N16 | C18 | sing | 1.35Å | 1.32Å | |
| N16 | C15 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C18 | N19 | trip | 1.14Å | 1.32Å | |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C26 | HC26 | sing | 1.08Å | 1.08Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N20 | H20A | sing | 0.97Å | 1.00Å | |
| N20 | H20B | sing | 0.97Å | 1.00Å | |
| N23 | H23B | sing | 0.97Å | 1.00Å | |
| N23 | H23A | sing | 0.97Å | 1.00Å | |
| C27 | HC27 | sing | 1.08Å | 1.08Å | |
| C29 | HC29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F32 | C28 | C27 | 120.1° | 119.9° |
| F32 | C28 | C29 | 118.8° | 120.0° |
| C28 | C27 | C26 | 119.5° | 120.1° |
| C27 | C28 | C29 | 121.2° | 120.0° |
| C28 | C27 | HC27 | 120.2° | 120.0° |
| C27 | C26 | C25 | 119.7° | 120.0° |
| C27 | C26 | HC26 | 120.2° | 120.0° |
| C26 | C27 | HC27 | 120.2° | 120.0° |
| C28 | C29 | C30 | 119.3° | 120.0° |
| C28 | C29 | HC29 | 120.4° | 119.9° |
| C26 | C25 | C30 | 119.8° | 119.9° |
| C26 | C25 | O24 | 123.8° | 120.1° |
| C25 | C26 | HC26 | 120.1° | 120.0° |
| N23 | C21 | O22 | 124.7° | 120.0° |
| N23 | C21 | C8 | 115.9° | 120.0° |
| C21 | N23 | H23B | 120.0° | 120.0° |
| C21 | N23 | H23A | 120.0° | 120.0° |
| C29 | C30 | C25 | 120.5° | 120.0° |
| C29 | C30 | F31 | 118.4° | 120.0° |
| C30 | C29 | HC29 | 120.3° | 120.0° |
| O22 | C21 | C8 | 119.4° | 120.0° |
| C30 | C25 | O24 | 116.4° | 120.1° |
| C25 | C30 | F31 | 121.1° | 120.0° |
| C25 | O24 | C3 | 118.6° | 118.0° |
| C21 | C8 | C7 | 132.4° | 126.9° |
| C21 | C8 | C9 | 124.2° | 126.9° |
| O24 | C3 | C2 | 115.4° | 119.9° |
| O24 | C3 | C4 | 124.9° | 119.9° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C3 | C2 | HC2 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C2 | C1 | HC1 | 119.7° | 120.0° |
| C1 | C2 | HC2 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | HC4 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.5° | 119.9° |
| C1 | C6 | C7 | 120.1° | 120.1° |
| C6 | C1 | HC1 | 119.7° | 120.0° |
| C7 | C8 | C9 | 103.4° | 106.2° |
| C8 | C7 | C6 | 131.1° | 126.5° |
| C8 | C7 | N11 | 112.2° | 107.1° |
| C8 | C9 | N20 | 132.1° | 126.2° |
| C8 | C9 | N10 | 107.7° | 107.5° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | HC4 | 120.0° | 120.0° |
| C4 | C5 | HC5 | 119.9° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C6 | C5 | HC5 | 119.9° | 120.0° |
| C6 | C7 | N11 | 116.6° | 126.4° |
| C7 | N11 | N10 | 104.9° | 109.5° |
| N20 | C9 | N10 | 120.2° | 126.2° |
| C9 | N20 | H20A | 109.5° | 120.0° |
| C9 | N20 | H20B | 109.5° | 120.0° |
| C9 | N10 | N11 | 111.8° | 109.6° |
| C9 | N10 | C12 | 129.8° | 125.2° |
| N11 | N10 | C12 | 118.3° | 125.2° |
| N10 | C12 | C17 | 107.2° | 109.5° |
| N10 | C12 | C13 | 112.0° | 109.5° |
| N10 | C12 | HC12 | 108.6° | 109.5° |
| C17 | C12 | C13 | 112.3° | 109.3° |
| C12 | C17 | N16 | 115.7° | 108.8° |
| C17 | C12 | HC12 | 108.4° | 109.5° |
| C12 | C17 | H17B | 107.9° | 109.6° |
| C12 | C17 | H17A | 107.9° | 109.6° |
| C12 | C13 | C14 | 111.7° | 109.6° |
| C12 | C13 | H13A | 108.9° | 109.5° |
| C12 | C13 | H13B | 108.9° | 109.4° |
| C13 | C12 | HC12 | 108.4° | 109.5° |
| C17 | N16 | C18 | 120.9° | 120.6° |
| C17 | N16 | C15 | 120.1° | 118.7° |
| N16 | C17 | H17B | 107.9° | 109.6° |
| N16 | C17 | H17A | 107.9° | 109.6° |
| C13 | C14 | C15 | 109.8° | 109.3° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C14 | C13 | H13B | 108.9° | 109.4° |
| C13 | C14 | H14B | 109.4° | 109.5° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C18 | N16 | C15 | 118.6° | 120.6° |
| N16 | C18 | N19 | 123.4° | 180.0° |
| N16 | C15 | C14 | 106.6° | 108.8° |
| N16 | C15 | H15A | 110.2° | 109.6° |
| N16 | C15 | H15B | 110.2° | 109.7° |
| C15 | C14 | H14B | 109.4° | 109.5° |
| C15 | C14 | H14A | 109.4° | 109.5° |
| C14 | C15 | H15A | 110.2° | 109.6° |
| C14 | C15 | H15B | 110.2° | 109.6° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H14B | C14 | H14A | 109.5° | 109.6° |
| H15A | C15 | H15B | 109.5° | 109.7° |
| H17B | C17 | H17A | 109.4° | 109.6° |
| H20A | N20 | H20B | 109.5° | 120.0° |
| H23B | N23 | H23A | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F32 | C28 | C27 | C29 | 179.6° | 180.0° |
| F32 | C28 | C27 | C26 | 178.9° | 180.0° |
| F32 | C28 | C29 | C30 | 179.4° | 179.7° |
| F32 | C28 | C27 | HC27 | 1.1° | 0.1° |
| F32 | C28 | C29 | HC29 | 0.6° | 0.0° |
| C28 | C27 | C26 | HC27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C27 | C28 | C29 | C30 | 1.0° | 0.3° |
| C28 | C27 | C26 | HC26 | 179.8° | 179.7° |
| C27 | C28 | C29 | HC29 | 179.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.4° | 0.0° |
| C27 | C26 | C25 | HC26 | 180.0° | 179.8° |
| C27 | C26 | C25 | C30 | 2.4° | 0.2° |
| C27 | C26 | C25 | O24 | 179.1° | 179.8° |
| C28 | C29 | C30 | HC29 | 180.0° | 179.7° |
| C28 | C29 | C30 | C25 | 1.1° | 0.6° |
| C28 | C29 | C30 | F31 | 179.1° | 179.9° |
| C29 | C28 | C27 | HC27 | 178.6° | 179.9° |
| C26 | C25 | C30 | C29 | 2.8° | 0.5° |
| C26 | C25 | C30 | O24 | 178.7° | 180.0° |
| C26 | C25 | C30 | F31 | 179.3° | 180.0° |
| C26 | C25 | O24 | C3 | 28.6° | 6.2° |
| C25 | C26 | C27 | HC27 | 179.7° | 179.9° |
| N23 | C21 | O22 | C8 | 179.7° | 180.0° |
| N23 | C21 | C8 | C7 | 15.5° | 89.9° |
| N23 | C21 | C8 | C9 | 165.8° | 90.0° |
| C21 | N23 | H23B | H23A | 180.0° | 180.0° |
| C29 | C30 | C25 | F31 | 177.9° | 179.5° |
| C29 | C30 | C25 | O24 | 178.5° | 179.4° |
| O22 | C21 | C8 | C7 | 164.2° | 90.1° |
| O22 | C21 | C8 | C9 | 14.5° | 90.0° |
| O22 | C21 | N23 | H23B | 0.0° | 180.0° |
| O22 | C21 | N23 | H23A | 180.0° | 0.0° |
| C30 | C25 | O24 | C3 | 152.8° | 173.8° |
| C30 | C25 | C26 | HC26 | 177.7° | 180.0° |
| C25 | C30 | C29 | HC29 | 178.9° | 179.7° |
| O24 | C25 | C30 | F31 | 0.6° | 0.0° |
| C25 | O24 | C3 | C2 | 139.9° | 112.4° |
| C25 | O24 | C3 | C4 | 40.4° | 67.7° |
| O24 | C25 | C26 | HC26 | 0.9° | 0.0° |
| F31 | C30 | C29 | HC29 | 0.9° | 0.2° |
| C21 | C8 | C7 | C9 | 178.9° | 180.0° |
| C21 | C8 | C7 | C6 | 1.5° | 0.3° |
| C21 | C8 | C7 | N11 | 178.8° | 180.0° |
| C21 | C8 | C9 | N20 | 1.1° | 0.1° |
| C21 | C8 | C9 | N10 | 178.5° | 179.7° |
| C8 | C21 | N23 | H23B | 179.7° | 0.0° |
| C8 | C21 | N23 | H23A | 0.3° | 180.0° |
| O24 | C3 | C2 | C4 | 179.7° | 179.9° |
| O24 | C3 | C2 | C1 | 179.7° | 179.4° |
| O24 | C3 | C4 | C5 | 179.9° | 179.9° |
| O24 | C3 | C4 | HC4 | 0.1° | 0.3° |
| O24 | C3 | C2 | HC2 | 0.3° | 0.1° |
| C3 | C2 | C1 | HC2 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | HC4 | 179.8° | 179.8° |
| C3 | C2 | C1 | HC1 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | HC1 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 0.5° | 0.6° |
| C2 | C1 | C6 | C7 | 178.8° | 179.5° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | HC2 | 180.0° | 180.0° |
| C3 | C4 | C5 | HC5 | 180.0° | 179.7° |
| C1 | C6 | C7 | C8 | 64.9° | 34.6° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C7 | 178.3° | 179.9° |
| C1 | C6 | C7 | N11 | 115.4° | 145.0° |
| C6 | C1 | C2 | HC2 | 179.7° | 179.7° |
| C1 | C6 | C5 | HC5 | 179.7° | 179.9° |
| C8 | C7 | C6 | C5 | 116.7° | 145.3° |
| C8 | C7 | C6 | N11 | 179.6° | 179.6° |
| C7 | C8 | C9 | N20 | 179.9° | 179.8° |
| C7 | C8 | C9 | N10 | 0.5° | 0.3° |
| C8 | C7 | N11 | N10 | 0.4° | 0.3° |
| C9 | C8 | C7 | C6 | 179.5° | 179.7° |
| C9 | C8 | C7 | N11 | 0.1° | 0.0° |
| C8 | C9 | N20 | N10 | 179.5° | 179.5° |
| C8 | C9 | N10 | N11 | 0.8° | 0.4° |
| C8 | C9 | N10 | C12 | 178.7° | 180.0° |
| C8 | C9 | N20 | H20A | 180.0° | 179.5° |
| C8 | C9 | N20 | H20B | 60.0° | 0.5° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 178.6° | 179.9° |
| C5 | C6 | C7 | N11 | 62.9° | 35.1° |
| C6 | C5 | C4 | HC4 | 179.9° | 180.0° |
| C5 | C6 | C1 | HC1 | 179.5° | 180.0° |
| C6 | C7 | N11 | N10 | 179.9° | 180.0° |
| C7 | C6 | C1 | HC1 | 1.2° | 0.1° |
| C7 | C6 | C5 | HC5 | 1.4° | 0.0° |
| C7 | N11 | N10 | C9 | 0.7° | 0.5° |
| C7 | N11 | N10 | C12 | 178.9° | 179.9° |
| N20 | C9 | N10 | N11 | 179.6° | 180.0° |
| N20 | C9 | N10 | C12 | 1.7° | 0.4° |
| C9 | N20 | H20A | H20B | 120.0° | 180.0° |
| C9 | N10 | N11 | C12 | 178.2° | 179.6° |
| C9 | N10 | C12 | C17 | 103.4° | 120.0° |
| C9 | N10 | C12 | C13 | 133.1° | 120.2° |
| C9 | N10 | C12 | HC12 | 13.5° | 0.1° |
| N10 | C9 | N20 | H20A | 0.5° | 0.0° |
| N10 | C9 | N20 | H20B | 119.5° | 180.0° |
| N11 | N10 | C12 | C17 | 74.4° | 59.5° |
| N11 | N10 | C12 | C13 | 49.1° | 60.3° |
| N11 | N10 | C12 | HC12 | 168.7° | 179.6° |
| N10 | C12 | C17 | C13 | 123.4° | 119.9° |
| N10 | C12 | C17 | HC12 | 117.0° | 120.1° |
| N10 | C12 | C13 | HC12 | 119.7° | 120.1° |
| N10 | C12 | C17 | N16 | 154.0° | 174.6° |
| N10 | C12 | C13 | C14 | 166.5° | 178.7° |
| N10 | C12 | C13 | H13A | 46.1° | 61.3° |
| N10 | C12 | C13 | H13B | 73.2° | 58.7° |
| N10 | C12 | C17 | H17B | 85.1° | 65.6° |
| N10 | C12 | C17 | H17A | 33.0° | 54.8° |
| C17 | C12 | C13 | HC12 | 119.6° | 120.0° |
| C12 | C17 | N16 | H17B | 120.9° | 119.8° |
| C12 | C17 | N16 | H17A | 120.9° | 119.9° |
| C17 | C12 | C13 | C14 | 45.8° | 61.4° |
| C12 | C17 | N16 | C18 | 137.8° | 126.4° |
| C12 | C17 | N16 | C15 | 35.0° | 53.6° |
| C17 | C12 | C13 | H13A | 74.5° | 58.7° |
| C17 | C12 | C13 | H13B | 166.2° | 178.6° |
| C12 | C17 | H17B | H17A | 117.1° | 120.4° |
| C13 | C12 | C17 | N16 | 30.6° | 54.6° |
| C12 | C13 | C14 | H13A | 120.3° | 120.1° |
| C12 | C13 | C14 | H13B | 120.3° | 120.0° |
| C12 | C13 | C14 | C15 | 64.3° | 61.4° |
| C12 | C13 | H13A | H13B | 119.0° | 119.9° |
| C12 | C13 | C14 | H14B | 175.6° | 178.7° |
| C12 | C13 | C14 | H14A | 55.7° | 58.6° |
| C13 | C12 | C17 | H17B | 151.6° | 174.4° |
| C13 | C12 | C17 | H17A | 90.3° | 65.2° |
| C17 | N16 | C18 | C15 | 172.9° | 180.0° |
| C17 | N16 | C15 | C14 | 49.9° | 53.6° |
| C17 | N16 | C18 | N19 | 114.0° | 73.7° |
| N16 | C17 | C12 | HC12 | 89.0° | 65.3° |
| C17 | N16 | C15 | H15A | 169.5° | 66.2° |
| C17 | N16 | C15 | H15B | 69.6° | 173.4° |
| N16 | C17 | H17B | H17A | 117.2° | 120.3° |
| C13 | C14 | C15 | N16 | 63.0° | 54.6° |
| C13 | C14 | C15 | H14B | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 119.9° |
| C14 | C13 | H13A | H13B | 119.0° | 119.9° |
| C14 | C13 | C12 | HC12 | 73.8° | 58.6° |
| C13 | C14 | H14B | H14A | 119.8° | 120.1° |
| C13 | C14 | C15 | H15A | 177.4° | 65.1° |
| C13 | C14 | C15 | H15B | 56.5° | 174.5° |
| C18 | N16 | C15 | C14 | 123.0° | 126.4° |
| C18 | N16 | C15 | H15A | 3.5° | 113.9° |
| C18 | N16 | C15 | H15B | 117.5° | 6.6° |
| C18 | N16 | C17 | H17B | 16.9° | 6.5° |
| C18 | N16 | C17 | H17A | 101.3° | 113.8° |
| N16 | C15 | C14 | H15A | 119.5° | 119.8° |
| N16 | C15 | C14 | H15B | 119.5° | 119.9° |
| C15 | N16 | C18 | N19 | 58.9° | 106.4° |
| N16 | C15 | C14 | H14B | 176.9° | 174.6° |
| N16 | C15 | C14 | H14A | 57.0° | 65.3° |
| N16 | C15 | H15A | H15B | 121.3° | 120.4° |
| C15 | N16 | C17 | H17B | 155.9° | 173.4° |
| C15 | N16 | C17 | H17A | 86.0° | 66.3° |
| C15 | C14 | C13 | H13A | 56.0° | 58.7° |
| C15 | C14 | C13 | H13B | 175.3° | 178.6° |
| C15 | C14 | H14B | H14A | 119.9° | 120.1° |
| C14 | C15 | H15A | H15B | 121.3° | 120.3° |
| HC4 | C4 | C5 | HC5 | 0.0° | 0.0° |
| H13A | C13 | C12 | HC12 | 165.9° | 178.7° |
| H13A | C13 | C14 | H14B | 64.1° | 61.3° |
| H13A | C13 | C14 | H14A | 176.1° | 178.6° |
| H13B | C13 | C12 | HC12 | 46.5° | 61.4° |
| H13B | C13 | C14 | H14B | 55.2° | 58.7° |
| H13B | C13 | C14 | H14A | 64.6° | 61.4° |
| HC26 | C26 | C27 | HC27 | 0.2° | 0.2° |
| HC1 | C1 | C2 | HC2 | 0.4° | 0.3° |
| HC12 | C12 | C17 | H17B | 31.9° | 54.5° |
| HC12 | C12 | C17 | H17A | 150.0° | 174.8° |
| H14B | C14 | C15 | H15A | 57.4° | 54.8° |
| H14B | C14 | C15 | H15B | 63.5° | 65.5° |
| H14A | C14 | C15 | H15A | 62.5° | 175.0° |
| H14A | C14 | C15 | H15B | 176.6° | 54.6° |
