V5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N13 | sing | 1.46Å | 1.46Å | |
| N13 | N12 | sing | 1.39Å | 1.40Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| O15 | C14 | doub | 1.22Å | 1.22Å | |
| N12 | C11 | doub | 1.30Å | 1.30Å | |
| C14 | C16 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.46Å | 1.47Å | |
| C16 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N33 | C32 | trip | 1.14Å | 1.14Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.22Å | |
| C32 | C29 | sing | 1.47Å | 1.47Å | |
| C5 | N20 | sing | 1.40Å | 1.40Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.35Å | |
| C21 | C23 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | F34 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C27 | sing | 1.51Å | 1.51Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N13 | N12 | 118.5° | 119.1° |
| C19 | N13 | C14 | 119.3° | 119.1° |
| N13 | C19 | H10 | 109.5° | 109.5° |
| N13 | C19 | H11 | 109.5° | 109.4° |
| N13 | C19 | H12 | 109.5° | 109.5° |
| N12 | N13 | C14 | 122.2° | 121.8° |
| N13 | N12 | C11 | 121.9° | 122.6° |
| N13 | C14 | O15 | 120.8° | 120.5° |
| N13 | C14 | C16 | 119.2° | 118.9° |
| O15 | C14 | C16 | 120.0° | 120.6° |
| N12 | C11 | C10 | 120.3° | 120.0° |
| N12 | C11 | H8 | 119.8° | 120.0° |
| C14 | C16 | C10 | 117.0° | 117.9° |
| C14 | C16 | N17 | 121.9° | 121.6° |
| C11 | C10 | C16 | 119.4° | 118.9° |
| C11 | C10 | C9 | 122.5° | 121.8° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C10 | C16 | N17 | 121.0° | 120.5° |
| C16 | C10 | C9 | 118.1° | 119.3° |
| C16 | N17 | C18 | 121.5° | 121.5° |
| C10 | C9 | C8 | 118.8° | 117.8° |
| C10 | C9 | H21 | 120.6° | 121.1° |
| N17 | C18 | C8 | 121.1° | 121.5° |
| N17 | C18 | H9 | 119.4° | 119.2° |
| C9 | C8 | C18 | 119.4° | 119.4° |
| C9 | C8 | C7 | 121.9° | 120.3° |
| C8 | C9 | H21 | 120.6° | 121.1° |
| C18 | C8 | C7 | 118.5° | 120.3° |
| C8 | C18 | H9 | 119.5° | 119.3° |
| C8 | C7 | C6 | 121.2° | 120.1° |
| C8 | C7 | C2 | 118.6° | 120.1° |
| C6 | C7 | C2 | 119.9° | 119.8° |
| C7 | C6 | C5 | 119.0° | 119.9° |
| C7 | C6 | H1 | 120.5° | 120.0° |
| C7 | C2 | C1 | 122.0° | 120.0° |
| C7 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | C3 | 117.6° | 120.0° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| N33 | C32 | C29 | 179.8° | 180.0° |
| C6 | C5 | N20 | 124.3° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C5 | C6 | H1 | 120.5° | 120.1° |
| C2 | C3 | C4 | 119.3° | 120.2° |
| C2 | C3 | H14 | 120.3° | 119.9° |
| O22 | C21 | N20 | 123.3° | 120.0° |
| O22 | C21 | C23 | 117.4° | 120.0° |
| C32 | C29 | C27 | 109.9° | 109.5° |
| C32 | C29 | C31 | 109.1° | 109.5° |
| C32 | C29 | C30 | 107.6° | 109.5° |
| N20 | C5 | C4 | 115.7° | 120.0° |
| C5 | N20 | C21 | 126.1° | 120.0° |
| C5 | N20 | H22 | 116.9° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.1° |
| C5 | C4 | F34 | 119.4° | 120.0° |
| N20 | C21 | C23 | 119.3° | 120.0° |
| C21 | N20 | H22 | 117.0° | 120.0° |
| C21 | C23 | C28 | 118.0° | 120.2° |
| C21 | C23 | C24 | 121.7° | 120.1° |
| C3 | C4 | F34 | 119.2° | 119.9° |
| C4 | C3 | H14 | 120.3° | 119.9° |
| C23 | C28 | C27 | 119.4° | 119.9° |
| C28 | C23 | C24 | 120.3° | 119.7° |
| C23 | C28 | H4 | 120.3° | 120.1° |
| C28 | C27 | C29 | 117.9° | 119.9° |
| C28 | C27 | C26 | 119.7° | 120.2° |
| C27 | C28 | H4 | 120.3° | 120.0° |
| C23 | C24 | C25 | 120.3° | 119.9° |
| C23 | C24 | H2 | 119.8° | 120.1° |
| C27 | C29 | C31 | 112.1° | 109.5° |
| C27 | C29 | C30 | 107.6° | 109.4° |
| C29 | C27 | C26 | 122.3° | 119.9° |
| C31 | C29 | C30 | 110.4° | 109.4° |
| C29 | C31 | H18 | 109.5° | 109.4° |
| C29 | C31 | H19 | 109.5° | 109.5° |
| C29 | C31 | H20 | 109.5° | 109.5° |
| C29 | C30 | H15 | 109.5° | 109.5° |
| C29 | C30 | H16 | 109.5° | 109.4° |
| C29 | C30 | H17 | 109.4° | 109.4° |
| C27 | C26 | C25 | 121.3° | 120.3° |
| C27 | C26 | H3 | 119.3° | 119.9° |
| C24 | C25 | C26 | 118.9° | 120.1° |
| C25 | C24 | H2 | 119.9° | 120.1° |
| C24 | C25 | H13 | 120.6° | 119.9° |
| C25 | C26 | H3 | 119.3° | 119.8° |
| C26 | C25 | H13 | 120.5° | 120.0° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.4° | 109.4° |
| H10 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H15 | C30 | H16 | 109.5° | 109.5° |
| H15 | C30 | H17 | 109.4° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.4° |
| H18 | C31 | H19 | 109.5° | 109.4° |
| H18 | C31 | H20 | 109.5° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N13 | N12 | C14 | 179.8° | 179.9° |
| C19 | N13 | C14 | O15 | 1.2° | 0.1° |
| C19 | N13 | N12 | C11 | 179.9° | 180.0° |
| C19 | N13 | C14 | C16 | 179.5° | 179.9° |
| N13 | C19 | H10 | H11 | 120.0° | 120.0° |
| N13 | C19 | H10 | H12 | 120.0° | 120.1° |
| N13 | C19 | H11 | H12 | 120.0° | 120.0° |
| N12 | N13 | C14 | O15 | 178.5° | 180.0° |
| N12 | N13 | C14 | C16 | 0.3° | 0.0° |
| N13 | N12 | C11 | C10 | 0.9° | 0.0° |
| N13 | N12 | C11 | H8 | 179.2° | 179.9° |
| N12 | N13 | C19 | H10 | 0.0° | 0.1° |
| N12 | N13 | C19 | H11 | 120.0° | 120.0° |
| N12 | N13 | C19 | H12 | 120.0° | 120.0° |
| N13 | C14 | O15 | C16 | 178.2° | 180.0° |
| C14 | N13 | N12 | C11 | 0.1° | 0.0° |
| N13 | C14 | C16 | C10 | 0.1° | 0.0° |
| N13 | C14 | C16 | N17 | 178.6° | 179.8° |
| C14 | N13 | C19 | H10 | 179.8° | 180.0° |
| C14 | N13 | C19 | H11 | 60.3° | 60.1° |
| C14 | N13 | C19 | H12 | 59.8° | 59.9° |
| O15 | C14 | C16 | C10 | 178.2° | 180.0° |
| O15 | C14 | C16 | N17 | 3.2° | 0.2° |
| N12 | C11 | C10 | H8 | 180.0° | 180.0° |
| N12 | C11 | C10 | C16 | 1.2° | 0.0° |
| N12 | C11 | C10 | C9 | 179.5° | 180.0° |
| C14 | C16 | C10 | C11 | 0.8° | 0.0° |
| C14 | C16 | C10 | N17 | 178.7° | 179.8° |
| C14 | C16 | C10 | C9 | 179.1° | 180.0° |
| C14 | C16 | N17 | C18 | 178.9° | 180.0° |
| C11 | C10 | C16 | C9 | 178.3° | 180.0° |
| C11 | C10 | C16 | N17 | 177.9° | 179.8° |
| C11 | C10 | C9 | C8 | 178.8° | 180.0° |
| C11 | C10 | C9 | H21 | 1.1° | 0.1° |
| C10 | C16 | N17 | C18 | 2.5° | 0.2° |
| C16 | C10 | C9 | C8 | 0.6° | 0.0° |
| C16 | C10 | C11 | H8 | 178.8° | 180.0° |
| C16 | C10 | C9 | H21 | 179.4° | 179.9° |
| N17 | C16 | C10 | C9 | 0.5° | 0.2° |
| C16 | N17 | C18 | C8 | 3.4° | 0.0° |
| C16 | N17 | C18 | H9 | 176.6° | 179.9° |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C10 | C9 | C8 | C18 | 0.3° | 0.1° |
| C10 | C9 | C8 | C7 | 174.9° | 180.0° |
| C9 | C10 | C11 | H8 | 0.6° | 0.0° |
| N17 | C18 | C8 | C9 | 2.3° | 0.2° |
| N17 | C18 | C8 | H9 | 180.0° | 179.9° |
| N17 | C18 | C8 | C7 | 177.1° | 180.0° |
| C9 | C8 | C18 | C7 | 174.8° | 179.8° |
| C9 | C8 | C7 | C6 | 106.3° | 50.2° |
| C9 | C8 | C7 | C2 | 80.8° | 129.8° |
| C9 | C8 | C18 | H9 | 177.7° | 179.8° |
| C18 | C8 | C7 | C6 | 79.0° | 129.9° |
| C18 | C8 | C7 | C2 | 93.9° | 50.0° |
| C18 | C8 | C9 | H21 | 179.7° | 179.8° |
| C8 | C7 | C6 | C2 | 172.8° | 180.0° |
| C8 | C7 | C2 | C1 | 7.3° | 0.0° |
| C8 | C7 | C6 | C5 | 177.3° | 180.0° |
| C8 | C7 | C2 | C3 | 177.7° | 179.8° |
| C8 | C7 | C6 | H1 | 2.7° | 0.0° |
| C7 | C8 | C18 | H9 | 2.9° | 0.1° |
| C7 | C8 | C9 | H21 | 5.1° | 0.1° |
| C6 | C7 | C2 | C1 | 179.7° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 4.8° | 0.2° |
| C7 | C6 | C5 | N20 | 178.0° | 180.0° |
| C7 | C6 | C5 | C4 | 3.4° | 0.1° |
| C7 | C2 | C1 | C3 | 175.1° | 179.8° |
| C2 | C7 | C6 | C5 | 4.5° | 0.0° |
| C7 | C2 | C3 | C4 | 3.7° | 0.5° |
| C2 | C7 | C6 | H1 | 175.5° | 180.0° |
| C7 | C2 | C1 | H5 | 92.7° | 90.0° |
| C7 | C2 | C1 | H6 | 147.3° | 150.0° |
| C7 | C2 | C1 | H7 | 27.3° | 30.0° |
| C7 | C2 | C3 | H14 | 176.2° | 180.0° |
| C1 | C2 | C3 | C4 | 178.9° | 179.7° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 1.0° | 0.2° |
| N33 | C32 | C29 | C27 | 73.0° | 87.6° |
| N33 | C32 | C29 | C31 | 50.3° | 32.4° |
| N33 | C32 | C29 | C30 | 170.1° | 152.4° |
| C6 | C5 | N20 | C4 | 178.7° | 179.9° |
| C6 | C5 | N20 | C21 | 45.9° | 34.6° |
| C6 | C5 | C4 | C3 | 2.4° | 0.3° |
| C6 | C5 | C4 | F34 | 178.2° | 180.0° |
| C6 | C5 | N20 | H22 | 134.1° | 145.3° |
| C2 | C3 | C4 | C5 | 2.6° | 0.5° |
| C2 | C3 | C4 | H14 | 180.0° | 179.5° |
| C2 | C3 | C4 | F34 | 178.4° | 179.8° |
| C3 | C2 | C1 | H5 | 92.2° | 89.8° |
| C3 | C2 | C1 | H6 | 27.8° | 30.2° |
| C3 | C2 | C1 | H7 | 147.8° | 150.3° |
| O22 | C21 | N20 | C5 | 3.9° | 4.4° |
| O22 | C21 | N20 | C23 | 178.6° | 179.9° |
| O22 | C21 | C23 | C28 | 8.7° | 0.1° |
| O22 | C21 | C23 | C24 | 172.2° | 179.9° |
| O22 | C21 | N20 | H22 | 176.1° | 175.5° |
| C32 | C29 | C27 | C28 | 31.0° | 60.0° |
| C32 | C29 | C27 | C31 | 121.6° | 120.1° |
| C32 | C29 | C27 | C30 | 116.9° | 120.0° |
| C32 | C29 | C31 | C30 | 118.0° | 120.0° |
| C32 | C29 | C27 | C26 | 150.9° | 120.8° |
| C32 | C29 | C30 | H15 | 180.0° | 180.0° |
| C32 | C29 | C30 | H16 | 60.0° | 59.9° |
| C32 | C29 | C30 | H17 | 60.0° | 59.9° |
| C32 | C29 | C31 | H18 | 180.0° | 60.0° |
| C32 | C29 | C31 | H19 | 60.0° | 59.9° |
| C32 | C29 | C31 | H20 | 60.0° | 180.0° |
| C5 | N20 | C21 | H22 | 180.0° | 179.9° |
| C5 | N20 | C21 | C23 | 177.4° | 175.5° |
| N20 | C5 | C4 | C3 | 178.8° | 179.7° |
| N20 | C5 | C4 | F34 | 3.0° | 0.1° |
| N20 | C5 | C6 | H1 | 2.0° | 0.0° |
| C4 | C5 | N20 | C21 | 135.4° | 145.4° |
| C5 | C4 | C3 | F34 | 175.9° | 179.7° |
| C4 | C5 | C6 | H1 | 176.6° | 180.0° |
| C5 | C4 | C3 | H14 | 177.4° | 180.0° |
| C4 | C5 | N20 | H22 | 44.6° | 34.7° |
| N20 | C21 | C23 | C28 | 172.6° | 180.0° |
| N20 | C21 | C23 | C24 | 6.5° | 0.0° |
| C21 | C23 | C28 | C24 | 179.1° | 180.0° |
| C21 | C23 | C28 | C27 | 179.9° | 179.5° |
| C21 | C23 | C24 | C25 | 179.7° | 180.0° |
| C21 | C23 | C24 | H2 | 0.3° | 0.3° |
| C21 | C23 | C28 | H4 | 0.1° | 0.1° |
| C23 | C21 | N20 | H22 | 2.5° | 4.6° |
| C23 | C28 | C27 | H4 | 180.0° | 179.4° |
| C23 | C28 | C27 | C29 | 179.0° | 180.0° |
| C23 | C28 | C27 | C26 | 0.9° | 0.8° |
| C28 | C23 | C24 | C25 | 0.6° | 0.0° |
| C28 | C23 | C24 | H2 | 179.4° | 179.7° |
| C27 | C28 | C23 | C24 | 0.7° | 0.5° |
| C28 | C27 | C29 | C26 | 178.1° | 179.3° |
| C28 | C27 | C29 | C31 | 152.6° | 180.0° |
| C28 | C27 | C29 | C30 | 85.8° | 60.0° |
| C28 | C27 | C26 | C25 | 0.9° | 0.5° |
| C28 | C27 | C26 | H3 | 179.1° | 179.4° |
| F34 | C4 | C3 | H14 | 1.5° | 0.3° |
| C23 | C24 | C25 | H2 | 180.0° | 179.6° |
| C23 | C24 | C25 | C26 | 0.6° | 0.4° |
| C24 | C23 | C28 | H4 | 179.3° | 179.9° |
| C23 | C24 | C25 | H13 | 179.4° | 179.7° |
| C27 | C29 | C31 | C30 | 119.9° | 119.9° |
| C29 | C27 | C26 | C25 | 178.9° | 179.7° |
| C29 | C27 | C26 | H3 | 1.1° | 0.2° |
| C29 | C27 | C28 | H4 | 1.0° | 0.6° |
| C27 | C29 | C30 | H15 | 61.6° | 60.0° |
| C27 | C29 | C30 | H16 | 178.4° | 180.0° |
| C27 | C29 | C30 | H17 | 58.4° | 60.1° |
| C27 | C29 | C31 | H18 | 58.0° | 60.1° |
| C27 | C29 | C31 | H19 | 62.1° | 180.0° |
| C27 | C29 | C31 | H20 | 178.0° | 60.0° |
| C31 | C29 | C27 | C26 | 29.3° | 0.7° |
| C31 | C29 | C30 | H15 | 61.1° | 60.0° |
| C31 | C29 | C30 | H16 | 59.0° | 60.1° |
| C31 | C29 | C30 | H17 | 178.9° | 180.0° |
| C29 | C31 | H18 | H19 | 120.0° | 119.9° |
| C29 | C31 | H18 | H20 | 120.0° | 120.1° |
| C29 | C31 | H19 | H20 | 120.0° | 120.1° |
| C30 | C29 | C27 | C26 | 92.3° | 119.2° |
| C29 | C30 | H15 | H16 | 120.0° | 120.0° |
| C29 | C30 | H15 | H17 | 120.0° | 120.0° |
| C29 | C30 | H16 | H17 | 120.0° | 119.9° |
| C30 | C29 | C31 | H18 | 62.0° | 180.0° |
| C30 | C29 | C31 | H19 | 178.0° | 60.1° |
| C30 | C29 | C31 | H20 | 58.0° | 59.9° |
| C27 | C26 | C25 | C24 | 0.7° | 0.1° |
| C27 | C26 | C25 | H3 | 180.0° | 179.9° |
| C26 | C27 | C28 | H4 | 179.1° | 179.8° |
| C27 | C26 | C25 | H13 | 179.3° | 180.0° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C24 | C25 | C26 | H3 | 179.3° | 180.0° |
| C26 | C25 | C24 | H2 | 179.4° | 180.0° |
| H2 | C24 | C25 | H13 | 0.6° | 0.1° |
| H3 | C26 | C25 | H13 | 0.7° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H15 | C30 | H16 | H17 | 120.0° | 120.0° |
| H18 | C31 | H19 | H20 | 120.0° | 120.0° |
