3Z1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C16 | sing | 1.38Å | 1.34Å | |
| C16 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| N17 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.48Å | 1.41Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C2 | sing | 1.39Å | 1.34Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C21 | sing | 1.47Å | 1.54Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | N23 | sing | 1.35Å | 1.34Å | |
| N23 | C24 | sing | 1.40Å | 1.34Å | |
| C24 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| F35 | C32 | sing | 1.40Å | 1.33Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C32 | sing | 1.51Å | 1.54Å | |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | F34 | sing | 1.40Å | 1.32Å | |
| C32 | F33 | sing | 1.40Å | 1.33Å | |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | O30 | sing | 1.36Å | 1.37Å | |
| O30 | C31 | sing | 1.43Å | 1.44Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| N18 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N20 | H9 | sing | 0.97Å | 1.00Å | |
| N20 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C16 | 123.0° | 120.0° |
| N18 | C19 | H1 | 109.5° | 109.5° |
| N18 | C19 | H2 | 109.4° | 109.5° |
| N18 | C19 | H3 | 109.4° | 109.4° |
| C19 | N18 | H4 | 106.0° | 120.0° |
| N18 | C16 | N15 | 118.5° | 118.7° |
| N18 | C16 | N17 | 121.6° | 118.7° |
| C16 | N18 | H4 | 106.0° | 120.0° |
| N15 | C16 | N17 | 119.9° | 122.6° |
| C16 | N15 | C14 | 121.8° | 121.6° |
| C16 | N17 | C12 | 120.6° | 120.3° |
| N15 | C14 | C13 | 119.8° | 118.5° |
| N15 | C14 | H5 | 120.1° | 120.8° |
| N17 | C12 | C13 | 119.9° | 118.7° |
| N17 | C12 | C10 | 120.6° | 121.8° |
| C14 | C13 | C12 | 118.1° | 118.4° |
| C14 | C13 | C9 | 121.1° | 121.9° |
| C13 | C14 | H5 | 120.1° | 120.8° |
| C13 | C12 | C10 | 119.5° | 119.5° |
| C12 | C13 | C9 | 120.8° | 119.7° |
| C12 | C10 | C11 | 119.9° | 119.9° |
| C12 | C10 | H7 | 120.1° | 120.0° |
| C13 | C9 | C8 | 119.8° | 119.3° |
| C13 | C9 | H6 | 120.1° | 120.4° |
| C10 | C11 | C8 | 121.0° | 121.0° |
| C11 | C10 | H7 | 120.1° | 120.1° |
| C10 | C11 | H8 | 119.5° | 119.5° |
| C9 | C8 | C11 | 119.0° | 120.5° |
| C9 | C8 | C1 | 121.9° | 119.8° |
| C8 | C9 | H6 | 120.1° | 120.3° |
| C11 | C8 | C1 | 119.1° | 119.7° |
| C8 | C11 | H8 | 119.5° | 119.6° |
| C8 | C1 | C6 | 118.6° | 120.1° |
| C8 | C1 | C2 | 122.3° | 120.1° |
| C7 | C6 | C1 | 121.3° | 119.8° |
| C7 | C6 | C5 | 118.1° | 119.9° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.4° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C1 | C2 | 119.2° | 119.8° |
| C1 | C6 | C5 | 120.6° | 120.3° |
| C1 | C2 | N20 | 120.6° | 120.3° |
| C1 | C2 | C3 | 120.0° | 119.6° |
| C6 | C5 | C4 | 120.1° | 120.5° |
| C6 | C5 | H14 | 120.0° | 119.8° |
| N20 | C2 | C3 | 119.5° | 120.2° |
| C2 | N20 | H9 | 109.5° | 120.0° |
| C2 | N20 | H10 | 109.4° | 120.0° |
| C2 | C3 | C4 | 120.0° | 119.7° |
| C2 | C3 | C21 | 121.9° | 120.2° |
| C5 | C4 | C3 | 120.2° | 120.2° |
| C4 | C5 | H14 | 119.9° | 119.7° |
| C5 | C4 | H15 | 119.9° | 119.9° |
| C4 | C3 | C21 | 118.0° | 120.1° |
| C3 | C4 | H15 | 119.9° | 119.9° |
| C3 | C21 | O22 | 120.9° | 120.0° |
| C3 | C21 | N23 | 114.6° | 120.0° |
| O22 | C21 | N23 | 124.5° | 120.0° |
| C21 | N23 | C24 | 127.1° | 120.0° |
| C21 | N23 | H16 | 116.4° | 120.0° |
| N23 | C24 | C29 | 123.0° | 120.0° |
| N23 | C24 | C25 | 117.7° | 120.0° |
| C24 | N23 | H16 | 116.5° | 119.9° |
| C29 | C24 | C25 | 119.2° | 120.0° |
| C24 | C29 | C28 | 120.8° | 120.0° |
| C24 | C29 | H17 | 119.6° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C24 | C25 | H18 | 119.8° | 120.0° |
| C29 | C28 | C32 | 120.7° | 120.0° |
| C29 | C28 | C27 | 119.6° | 120.0° |
| C28 | C29 | H17 | 119.6° | 120.0° |
| F35 | C32 | C28 | 111.3° | 109.5° |
| F35 | C32 | F34 | 108.4° | 109.5° |
| F35 | C32 | F33 | 109.9° | 109.5° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C26 | C25 | H18 | 119.8° | 120.0° |
| C25 | C26 | H19 | 119.9° | 120.0° |
| C32 | C28 | C27 | 119.6° | 120.0° |
| C28 | C32 | F34 | 108.8° | 109.5° |
| C28 | C32 | F33 | 109.6° | 109.4° |
| C28 | C27 | C26 | 119.7° | 120.0° |
| C28 | C27 | O30 | 119.9° | 120.0° |
| F34 | C32 | F33 | 108.8° | 109.5° |
| C26 | C27 | O30 | 120.4° | 120.0° |
| C27 | C26 | H19 | 119.8° | 120.0° |
| C27 | O30 | C31 | 114.5° | 117.0° |
| O30 | C31 | H20 | 109.5° | 109.5° |
| O30 | C31 | H21 | 109.4° | 109.5° |
| O30 | C31 | H22 | 109.5° | 109.5° |
| H1 | C19 | H2 | 109.5° | 109.5° |
| H1 | C19 | H3 | 109.5° | 109.4° |
| H2 | C19 | H3 | 109.5° | 109.5° |
| H9 | N20 | H10 | 109.5° | 120.0° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H22 | 109.5° | 109.4° |
| H21 | C31 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N18 | C16 | H4 | 121.9° | 180.0° |
| C19 | N18 | C16 | N15 | 170.6° | 0.0° |
| C19 | N18 | C16 | N17 | 9.4° | 179.8° |
| N18 | C19 | H1 | H2 | 120.0° | 120.0° |
| N18 | C19 | H1 | H3 | 120.0° | 119.9° |
| N18 | C19 | H2 | H3 | 120.0° | 120.0° |
| N18 | C16 | N15 | N17 | 180.0° | 179.8° |
| N18 | C16 | N15 | C14 | 179.7° | 180.0° |
| N18 | C16 | N17 | C12 | 179.8° | 180.0° |
| C16 | N18 | C19 | H1 | 180.0° | 179.9° |
| C16 | N18 | C19 | H2 | 60.0° | 60.0° |
| C16 | N18 | C19 | H3 | 60.0° | 60.0° |
| N15 | C16 | N17 | C12 | 0.2° | 0.2° |
| C16 | N15 | C14 | C13 | 0.4° | 0.1° |
| N15 | C16 | N18 | H4 | 48.7° | 180.0° |
| C16 | N15 | C14 | H5 | 179.7° | 180.0° |
| N17 | C16 | N15 | C14 | 0.3° | 0.3° |
| C16 | N17 | C12 | C13 | 0.2° | 0.0° |
| C16 | N17 | C12 | C10 | 180.0° | 180.0° |
| N17 | C16 | N18 | H4 | 131.3° | 0.2° |
| N15 | C14 | C13 | H5 | 180.0° | 179.9° |
| N15 | C14 | C13 | C12 | 0.3° | 0.1° |
| N15 | C14 | C13 | C9 | 179.9° | 180.0° |
| N17 | C12 | C13 | C14 | 0.2° | 0.2° |
| N17 | C12 | C13 | C10 | 179.9° | 180.0° |
| N17 | C12 | C13 | C9 | 180.0° | 179.9° |
| N17 | C12 | C10 | C11 | 180.0° | 180.0° |
| N17 | C12 | C10 | H7 | 0.1° | 0.0° |
| C14 | C13 | C12 | C9 | 179.8° | 179.9° |
| C14 | C13 | C12 | C10 | 179.9° | 179.8° |
| C14 | C13 | C9 | C8 | 179.8° | 180.0° |
| C14 | C13 | C9 | H6 | 0.2° | 0.2° |
| C13 | C12 | C10 | C11 | 0.1° | 0.0° |
| C12 | C13 | C9 | C8 | 0.0° | 0.1° |
| C12 | C13 | C14 | H5 | 179.7° | 179.8° |
| C12 | C13 | C9 | H6 | 180.0° | 179.7° |
| C13 | C12 | C10 | H7 | 179.9° | 180.0° |
| C10 | C12 | C13 | C9 | 0.1° | 0.1° |
| C12 | C10 | C11 | H7 | 180.0° | 180.0° |
| C12 | C10 | C11 | C8 | 0.1° | 0.3° |
| C12 | C10 | C11 | H8 | 179.9° | 179.9° |
| C13 | C9 | C8 | H6 | 180.0° | 179.9° |
| C13 | C9 | C8 | C11 | 0.1° | 0.4° |
| C13 | C9 | C8 | C1 | 179.2° | 179.9° |
| C9 | C13 | C14 | H5 | 0.1° | 0.1° |
| C10 | C11 | C8 | C9 | 0.2° | 0.5° |
| C10 | C11 | C8 | H8 | 180.0° | 179.8° |
| C10 | C11 | C8 | C1 | 179.3° | 180.0° |
| C9 | C8 | C11 | C1 | 179.1° | 179.5° |
| C9 | C8 | C1 | C6 | 99.3° | 115.0° |
| C9 | C8 | C1 | C2 | 81.3° | 64.8° |
| C9 | C8 | C11 | H8 | 179.9° | 179.7° |
| C11 | C8 | C1 | C6 | 79.7° | 65.5° |
| C11 | C8 | C1 | C2 | 99.6° | 114.7° |
| C11 | C8 | C9 | H6 | 179.9° | 179.4° |
| C8 | C11 | C10 | H7 | 179.9° | 179.7° |
| C8 | C1 | C6 | C7 | 1.1° | 0.0° |
| C8 | C1 | C6 | C2 | 179.4° | 179.8° |
| C8 | C1 | C6 | C5 | 179.5° | 180.0° |
| C8 | C1 | C2 | N20 | 0.3° | 0.0° |
| C8 | C1 | C2 | C3 | 178.9° | 180.0° |
| C1 | C8 | C9 | H6 | 0.8° | 0.0° |
| C1 | C8 | C11 | H8 | 0.7° | 0.2° |
| C7 | C6 | C1 | C5 | 179.5° | 180.0° |
| C7 | C6 | C1 | C2 | 179.5° | 179.7° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | H11 | H13 | 120.0° | 120.0° |
| C6 | C7 | H12 | H13 | 120.0° | 120.0° |
| C7 | C6 | C5 | H14 | 0.7° | 0.1° |
| C6 | C1 | C2 | N20 | 179.6° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C7 | H11 | 90.3° | 90.0° |
| C1 | C6 | C7 | H12 | 149.7° | 150.0° |
| C1 | C6 | C7 | H13 | 29.7° | 30.0° |
| C1 | C6 | C5 | H14 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C1 | C2 | N20 | C3 | 179.2° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C1 | C2 | C3 | C21 | 179.0° | 180.0° |
| C1 | C2 | N20 | H9 | 180.0° | 5.4° |
| C1 | C2 | N20 | H10 | 60.0° | 174.6° |
| C6 | C5 | C4 | H14 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C5 | C6 | C7 | H11 | 90.2° | 90.0° |
| C5 | C6 | C7 | H12 | 29.8° | 30.0° |
| C5 | C6 | C7 | H13 | 149.7° | 150.0° |
| C6 | C5 | C4 | H15 | 179.0° | 180.0° |
| N20 | C2 | C3 | C4 | 179.6° | 180.0° |
| N20 | C2 | C3 | C21 | 1.8° | 0.1° |
| C2 | N20 | H9 | H10 | 120.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.3° |
| C2 | C3 | C4 | C21 | 177.8° | 179.9° |
| C2 | C3 | C21 | O22 | 16.1° | 5.7° |
| C2 | C3 | C21 | N23 | 165.3° | 174.4° |
| C3 | C2 | N20 | H9 | 0.8° | 174.7° |
| C3 | C2 | N20 | H10 | 119.2° | 5.4° |
| C2 | C3 | C4 | H15 | 178.5° | 180.0° |
| C5 | C4 | C3 | H15 | 180.0° | 179.7° |
| C5 | C4 | C3 | C21 | 179.3° | 179.8° |
| C4 | C3 | C21 | O22 | 161.7° | 174.4° |
| C4 | C3 | C21 | N23 | 17.0° | 5.6° |
| C3 | C4 | C5 | H14 | 179.0° | 179.7° |
| C3 | C21 | O22 | N23 | 178.5° | 179.9° |
| C3 | C21 | N23 | C24 | 172.2° | 175.6° |
| C21 | C3 | C4 | H15 | 0.7° | 0.0° |
| C3 | C21 | N23 | H16 | 7.9° | 4.4° |
| O22 | C21 | N23 | C24 | 6.4° | 4.4° |
| O22 | C21 | N23 | H16 | 173.6° | 175.7° |
| C21 | N23 | C24 | H16 | 180.0° | 180.0° |
| C21 | N23 | C24 | C29 | 6.0° | 144.9° |
| C21 | N23 | C24 | C25 | 178.0° | 35.4° |
| N23 | C24 | C29 | C25 | 175.9° | 179.7° |
| N23 | C24 | C29 | C28 | 177.9° | 180.0° |
| N23 | C24 | C25 | C26 | 178.0° | 180.0° |
| N23 | C24 | C29 | H17 | 2.2° | 0.1° |
| N23 | C24 | C25 | H18 | 1.9° | 0.0° |
| C24 | C29 | C28 | H17 | 180.0° | 179.9° |
| C29 | C24 | C25 | C26 | 1.9° | 0.3° |
| C24 | C29 | C28 | C32 | 179.2° | 180.0° |
| C24 | C29 | C28 | C27 | 1.3° | 0.0° |
| C29 | C24 | N23 | H16 | 174.1° | 35.1° |
| C29 | C24 | C25 | H18 | 178.1° | 179.7° |
| C25 | C24 | C29 | C28 | 1.9° | 0.3° |
| C24 | C25 | C26 | H18 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 1.2° | 0.0° |
| C25 | C24 | N23 | H16 | 1.9° | 144.6° |
| C25 | C24 | C29 | H17 | 178.1° | 179.8° |
| C24 | C25 | C26 | H19 | 178.7° | 180.0° |
| C29 | C28 | C32 | F35 | 1.6° | 120.0° |
| C29 | C28 | C32 | C27 | 179.5° | 180.0° |
| C29 | C28 | C32 | F34 | 117.9° | 0.0° |
| C29 | C28 | C32 | F33 | 123.3° | 120.0° |
| C29 | C28 | C27 | C26 | 0.6° | 0.2° |
| C29 | C28 | C27 | O30 | 179.6° | 180.0° |
| F35 | C32 | C28 | F34 | 119.4° | 120.0° |
| F35 | C32 | C28 | F33 | 121.8° | 120.0° |
| F35 | C32 | C28 | C27 | 178.9° | 60.0° |
| F35 | C32 | F34 | F33 | 119.5° | 120.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.2° |
| C25 | C26 | C27 | H19 | 180.0° | 180.0° |
| C25 | C26 | C27 | O30 | 179.6° | 180.0° |
| C28 | C32 | F34 | F33 | 119.3° | 120.0° |
| C32 | C28 | C27 | C26 | 179.9° | 179.7° |
| C32 | C28 | C27 | O30 | 0.8° | 0.0° |
| C32 | C28 | C29 | H17 | 0.8° | 0.1° |
| C27 | C28 | C32 | F34 | 61.7° | 180.0° |
| C27 | C28 | C32 | F33 | 57.1° | 60.0° |
| C28 | C27 | C26 | O30 | 179.0° | 179.8° |
| C28 | C27 | O30 | C31 | 121.8° | 179.8° |
| C27 | C28 | C29 | H17 | 178.7° | 180.0° |
| C28 | C27 | C26 | H19 | 179.4° | 179.8° |
| C26 | C27 | O30 | C31 | 59.2° | 0.0° |
| C27 | C26 | C25 | H18 | 178.7° | 180.0° |
| O30 | C27 | C26 | H19 | 0.4° | 0.0° |
| C27 | O30 | C31 | H20 | 180.0° | 60.0° |
| C27 | O30 | C31 | H21 | 60.0° | 60.0° |
| C27 | O30 | C31 | H22 | 60.0° | 180.0° |
| O30 | C31 | H20 | H21 | 120.0° | 120.0° |
| O30 | C31 | H20 | H22 | 120.0° | 120.0° |
| O30 | C31 | H21 | H22 | 120.0° | 120.0° |
| H1 | C19 | H2 | H3 | 120.0° | 120.0° |
| H1 | C19 | N18 | H4 | 58.1° | 0.0° |
| H2 | C19 | N18 | H4 | 61.9° | 120.1° |
| H3 | C19 | N18 | H4 | 178.1° | 119.9° |
| H7 | C10 | C11 | H8 | 0.1° | 0.1° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H14 | C5 | C4 | H15 | 1.0° | 0.0° |
| H18 | C25 | C26 | H19 | 1.3° | 0.0° |
| H20 | C31 | H21 | H22 | 120.0° | 119.9° |
