N94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.55Å | 1.55Å | |
| C30 | C31 | sing | 1.55Å | 1.54Å | |
| C29 | C28 | sing | 1.54Å | 1.54Å | |
| C31 | N27 | sing | 1.47Å | 1.47Å | |
| C28 | N27 | sing | 1.47Å | 1.47Å | |
| N27 | S2 | sing | 1.66Å | 1.64Å | |
| O1 | S2 | doub | 1.42Å | 1.42Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | N4 | sing | 1.66Å | 1.63Å | |
| N4 | C5 | sing | 1.40Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| F26 | C25 | sing | 1.35Å | 1.35Å | |
| C25 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.40Å | |
| C8 | CL9 | sing | 1.74Å | 1.73Å | |
| N11 | C12 | sing | 1.35Å | 1.35Å | |
| C21 | N20 | doub | 1.31Å | 1.32Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| N20 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C12 | C14 | sing | 1.47Å | 1.49Å | |
| N22 | C23 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.42Å | 1.44Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.38Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C31 | 100.6° | 101.6° |
| C30 | C29 | C28 | 100.3° | 103.0° |
| C29 | C30 | H7 | 111.6° | 111.0° |
| C29 | C30 | H8 | 111.6° | 111.0° |
| C30 | C29 | H17 | 111.7° | 110.7° |
| C30 | C29 | H18 | 111.7° | 110.8° |
| C30 | C31 | N27 | 105.7° | 104.8° |
| C31 | C30 | H7 | 111.6° | 111.0° |
| C31 | C30 | H8 | 111.6° | 111.0° |
| C30 | C31 | H9 | 110.4° | 110.4° |
| C30 | C31 | H10 | 110.4° | 110.3° |
| C29 | C28 | N27 | 101.6° | 107.3° |
| C29 | C28 | H15 | 111.4° | 109.9° |
| C29 | C28 | H16 | 111.4° | 110.1° |
| C28 | C29 | H17 | 111.7° | 110.7° |
| C28 | C29 | H18 | 111.7° | 110.7° |
| C31 | N27 | C28 | 109.3° | 108.7° |
| C31 | N27 | S2 | 126.5° | 125.6° |
| N27 | C31 | H9 | 110.4° | 110.4° |
| N27 | C31 | H10 | 110.4° | 110.4° |
| C28 | N27 | S2 | 124.2° | 125.7° |
| N27 | C28 | H15 | 111.4° | 109.8° |
| N27 | C28 | H16 | 111.4° | 109.9° |
| N27 | S2 | O1 | 102.6° | 106.4° |
| N27 | S2 | O3 | 107.3° | 106.4° |
| N27 | S2 | N4 | 108.4° | 107.2° |
| O1 | S2 | O3 | 126.2° | 123.2° |
| O1 | S2 | N4 | 104.1° | 106.4° |
| O3 | S2 | N4 | 107.4° | 106.4° |
| S2 | N4 | C5 | 122.7° | 120.0° |
| S2 | N4 | H11 | 106.1° | 120.0° |
| N4 | C5 | C6 | 118.0° | 120.0° |
| N4 | C5 | C25 | 121.5° | 120.0° |
| C5 | N4 | H11 | 106.1° | 120.0° |
| C6 | C5 | C25 | 120.5° | 119.9° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H1 | 120.0° | 119.9° |
| C5 | C25 | F26 | 121.2° | 120.1° |
| C5 | C25 | C10 | 119.3° | 119.8° |
| C6 | C7 | C8 | 120.1° | 120.2° |
| C7 | C6 | H1 | 120.0° | 120.0° |
| C6 | C7 | H2 | 120.0° | 119.9° |
| F26 | C25 | C10 | 119.4° | 120.0° |
| C25 | C10 | C8 | 119.4° | 119.9° |
| C25 | C10 | N11 | 124.0° | 120.1° |
| C7 | C8 | C10 | 120.7° | 120.0° |
| C7 | C8 | CL9 | 118.8° | 120.0° |
| C8 | C7 | H2 | 120.0° | 119.9° |
| C8 | C10 | N11 | 116.5° | 120.0° |
| C10 | C8 | CL9 | 120.5° | 120.0° |
| C10 | N11 | C12 | 125.7° | 120.0° |
| C10 | N11 | H12 | 117.2° | 120.0° |
| N11 | C12 | O13 | 119.9° | 120.0° |
| N11 | C12 | C14 | 118.7° | 120.0° |
| C12 | N11 | H12 | 117.2° | 120.0° |
| N20 | C21 | N22 | 123.2° | 122.9° |
| C21 | N20 | C19 | 120.6° | 120.5° |
| N20 | C21 | H6 | 118.4° | 118.6° |
| C21 | N22 | C23 | 121.5° | 121.5° |
| N22 | C21 | H6 | 118.4° | 118.5° |
| N20 | C19 | C14 | 121.0° | 121.9° |
| N20 | C19 | C18 | 118.4° | 118.8° |
| O13 | C12 | C14 | 121.4° | 120.0° |
| C12 | C14 | C19 | 122.4° | 120.3° |
| C12 | C14 | C15 | 119.9° | 120.4° |
| N22 | C23 | C18 | 118.0° | 118.2° |
| N22 | C23 | N24 | 118.6° | 120.9° |
| C14 | C19 | C18 | 120.6° | 119.3° |
| C19 | C14 | C15 | 117.6° | 119.3° |
| C19 | C18 | C23 | 118.2° | 118.1° |
| C19 | C18 | C17 | 118.8° | 119.9° |
| C14 | C15 | C16 | 121.4° | 120.7° |
| C14 | C15 | H3 | 119.3° | 119.7° |
| C18 | C23 | N24 | 123.4° | 120.9° |
| C23 | C18 | C17 | 123.0° | 122.0° |
| C23 | N24 | H13 | 109.5° | 120.0° |
| C23 | N24 | H14 | 109.5° | 120.0° |
| C18 | C17 | C16 | 120.0° | 119.9° |
| C18 | C17 | H5 | 120.0° | 120.1° |
| C15 | C16 | C17 | 121.4° | 120.9° |
| C16 | C15 | H3 | 119.3° | 119.6° |
| C15 | C16 | H4 | 119.3° | 119.5° |
| C17 | C16 | H4 | 119.3° | 119.5° |
| C16 | C17 | H5 | 120.0° | 120.1° |
| H7 | C30 | H8 | 109.5° | 110.9° |
| H9 | C31 | H10 | 109.5° | 110.4° |
| H13 | N24 | H14 | 109.4° | 120.0° |
| H15 | C28 | H16 | 109.4° | 109.8° |
| H17 | C29 | H18 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C31 | H7 | 118.5° | 118.1° |
| C29 | C30 | C31 | H8 | 118.5° | 118.1° |
| C30 | C29 | C28 | H17 | 118.5° | 118.4° |
| C30 | C29 | C28 | H18 | 118.5° | 118.4° |
| C29 | C30 | C31 | N27 | 26.9° | 37.0° |
| C30 | C29 | C28 | N27 | 45.0° | 22.2° |
| C29 | C30 | H7 | H8 | 124.1° | 123.9° |
| C29 | C30 | C31 | H9 | 146.4° | 81.9° |
| C29 | C30 | C31 | H10 | 92.5° | 155.9° |
| C30 | C29 | C28 | H15 | 163.7° | 141.6° |
| C30 | C29 | C28 | H16 | 73.8° | 97.3° |
| C30 | C29 | H17 | H18 | 124.3° | 123.3° |
| C31 | C30 | C29 | C28 | 43.7° | 35.5° |
| C30 | C31 | N27 | H9 | 119.4° | 118.8° |
| C30 | C31 | N27 | H10 | 119.4° | 118.8° |
| C30 | C31 | N27 | C28 | 1.2° | 24.1° |
| C30 | C31 | N27 | S2 | 176.9° | 155.8° |
| C31 | C30 | H7 | H8 | 124.1° | 123.9° |
| C30 | C31 | H9 | H10 | 121.7° | 122.2° |
| C31 | C30 | C29 | H17 | 74.8° | 153.9° |
| C31 | C30 | C29 | H18 | 162.2° | 82.9° |
| C29 | C28 | N27 | C31 | 29.1° | 1.0° |
| C29 | C28 | N27 | H15 | 118.7° | 119.4° |
| C29 | C28 | N27 | H16 | 118.7° | 119.6° |
| C29 | C28 | N27 | S2 | 148.9° | 178.9° |
| C28 | C29 | C30 | H7 | 74.8° | 82.6° |
| C28 | C29 | C30 | H8 | 162.3° | 153.6° |
| C29 | C28 | H15 | H16 | 123.6° | 121.3° |
| C28 | C29 | H17 | H18 | 124.2° | 123.2° |
| C31 | N27 | C28 | S2 | 178.1° | 179.9° |
| C31 | N27 | S2 | O1 | 120.4° | 23.6° |
| C31 | N27 | S2 | O3 | 14.2° | 156.5° |
| C31 | N27 | S2 | N4 | 129.9° | 90.0° |
| N27 | C31 | C30 | H7 | 91.6° | 81.1° |
| N27 | C31 | C30 | H8 | 145.5° | 155.1° |
| N27 | C31 | H9 | H10 | 121.7° | 122.4° |
| C31 | N27 | C28 | H15 | 147.9° | 118.4° |
| C31 | N27 | C28 | H16 | 89.6° | 120.7° |
| C28 | N27 | S2 | O1 | 57.3° | 156.5° |
| C28 | N27 | S2 | O3 | 168.0° | 23.6° |
| C28 | N27 | S2 | N4 | 52.4° | 89.9° |
| C28 | N27 | C31 | H9 | 118.3° | 94.7° |
| C28 | N27 | C31 | H10 | 120.6° | 142.9° |
| N27 | C28 | H15 | H16 | 123.7° | 120.9° |
| N27 | C28 | C29 | H17 | 73.6° | 140.6° |
| N27 | C28 | C29 | H18 | 163.4° | 96.2° |
| N27 | S2 | O1 | O3 | 122.7° | 122.9° |
| N27 | S2 | O1 | N4 | 112.9° | 114.1° |
| N27 | S2 | O3 | N4 | 116.4° | 114.1° |
| N27 | S2 | N4 | C5 | 80.8° | 60.7° |
| S2 | N27 | C31 | H9 | 63.7° | 85.3° |
| S2 | N27 | C31 | H10 | 57.5° | 37.0° |
| N27 | S2 | N4 | H11 | 157.4° | 119.2° |
| S2 | N27 | C28 | H15 | 30.2° | 61.7° |
| S2 | N27 | C28 | H16 | 92.3° | 59.2° |
| O1 | S2 | O3 | N4 | 123.0° | 123.0° |
| O1 | S2 | N4 | C5 | 170.5° | 174.3° |
| O1 | S2 | N4 | H11 | 48.7° | 5.7° |
| O3 | S2 | N4 | C5 | 34.8° | 52.8° |
| O3 | S2 | N4 | H11 | 87.1° | 127.3° |
| S2 | N4 | C5 | H11 | 121.8° | 180.0° |
| S2 | N4 | C5 | C6 | 93.3° | 35.4° |
| S2 | N4 | C5 | C25 | 88.8° | 144.3° |
| N4 | C5 | C6 | C25 | 178.0° | 179.7° |
| N4 | C5 | C6 | C7 | 178.6° | 179.7° |
| N4 | C5 | C25 | F26 | 2.0° | 0.3° |
| N4 | C5 | C25 | C10 | 178.1° | 179.7° |
| N4 | C5 | C6 | H1 | 1.4° | 0.2° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C6 | C5 | C25 | F26 | 179.9° | 180.0° |
| C6 | C5 | C25 | C10 | 0.3° | 0.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.1° |
| C5 | C6 | C7 | H2 | 179.2° | 180.0° |
| C6 | C5 | N4 | H11 | 144.9° | 144.6° |
| C25 | C5 | C6 | C7 | 0.7° | 0.1° |
| C5 | C25 | F26 | C10 | 179.9° | 180.0° |
| C5 | C25 | C10 | C8 | 0.0° | 0.0° |
| C5 | C25 | C10 | N11 | 179.9° | 180.0° |
| C25 | C5 | C6 | H1 | 179.3° | 179.9° |
| C25 | C5 | N4 | H11 | 33.0° | 35.7° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C10 | 0.6° | 0.1° |
| C6 | C7 | C8 | CL9 | 179.9° | 180.0° |
| F26 | C25 | C10 | C8 | 179.9° | 180.0° |
| F26 | C25 | C10 | N11 | 0.1° | 0.0° |
| C25 | C10 | C8 | C7 | 0.2° | 0.0° |
| C25 | C10 | C8 | N11 | 180.0° | 180.0° |
| C25 | C10 | C8 | CL9 | 179.7° | 180.0° |
| C25 | C10 | N11 | C12 | 48.6° | 46.9° |
| C25 | C10 | N11 | H12 | 131.4° | 133.1° |
| C7 | C8 | C10 | CL9 | 179.5° | 180.0° |
| C7 | C8 | C10 | N11 | 179.8° | 180.0° |
| C8 | C7 | C6 | H1 | 179.2° | 180.0° |
| C8 | C10 | N11 | C12 | 131.4° | 133.1° |
| C10 | C8 | C7 | H2 | 179.4° | 180.0° |
| C8 | C10 | N11 | H12 | 48.6° | 46.9° |
| N11 | C10 | C8 | CL9 | 0.3° | 0.0° |
| C10 | N11 | C12 | H12 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 1.2° | 5.1° |
| C10 | N11 | C12 | C14 | 176.8° | 174.9° |
| CL9 | C8 | C7 | H2 | 0.1° | 0.0° |
| N11 | C12 | O13 | C14 | 178.0° | 180.0° |
| N11 | C12 | C14 | C19 | 12.7° | 180.0° |
| N11 | C12 | C14 | C15 | 165.1° | 0.5° |
| N20 | C21 | N22 | H6 | 180.0° | 179.5° |
| N20 | C21 | N22 | C23 | 1.0° | 0.3° |
| C21 | N20 | C19 | C14 | 178.7° | 180.0° |
| C21 | N20 | C19 | C18 | 0.5° | 0.5° |
| N22 | C21 | N20 | C19 | 1.1° | 0.5° |
| C21 | N22 | C23 | C18 | 0.3° | 0.0° |
| C21 | N22 | C23 | N24 | 180.0° | 180.0° |
| N20 | C19 | C14 | C12 | 2.5° | 0.5° |
| N20 | C19 | C14 | C18 | 179.2° | 179.5° |
| N20 | C19 | C14 | C15 | 179.6° | 180.0° |
| N20 | C19 | C18 | C23 | 0.2° | 0.3° |
| N20 | C19 | C18 | C17 | 179.5° | 179.8° |
| C19 | N20 | C21 | H6 | 178.9° | 180.0° |
| O13 | C12 | C14 | C19 | 169.3° | 0.1° |
| O13 | C12 | C14 | C15 | 12.9° | 179.5° |
| O13 | C12 | N11 | H12 | 178.8° | 174.9° |
| C12 | C14 | C19 | C15 | 177.9° | 179.5° |
| C12 | C14 | C19 | C18 | 178.3° | 180.0° |
| C12 | C14 | C15 | C16 | 178.4° | 180.0° |
| C12 | C14 | C15 | H3 | 1.6° | 0.3° |
| C14 | C12 | N11 | H12 | 3.2° | 5.1° |
| N22 | C23 | C18 | C19 | 0.3° | 0.0° |
| N22 | C23 | C18 | N24 | 179.7° | 180.0° |
| N22 | C23 | C18 | C17 | 179.4° | 180.0° |
| C23 | N22 | C21 | H6 | 179.0° | 179.7° |
| N22 | C23 | N24 | H13 | 0.0° | 0.0° |
| N22 | C23 | N24 | H14 | 120.0° | 180.0° |
| C14 | C19 | C18 | C23 | 179.4° | 179.8° |
| C14 | C19 | C18 | C17 | 0.3° | 0.3° |
| C19 | C14 | C15 | C16 | 0.5° | 0.5° |
| C19 | C14 | C15 | H3 | 179.6° | 179.8° |
| C18 | C19 | C14 | C15 | 0.4° | 0.5° |
| C19 | C18 | C23 | C17 | 179.7° | 180.0° |
| C19 | C18 | C23 | N24 | 179.4° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H5 | 179.8° | 180.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C14 | C15 | C16 | H4 | 179.7° | 179.8° |
| C23 | C18 | C17 | C16 | 179.5° | 180.0° |
| C23 | C18 | C17 | H5 | 0.5° | 0.0° |
| C18 | C23 | N24 | H13 | 179.7° | 179.9° |
| C18 | C23 | N24 | H14 | 60.3° | 0.1° |
| N24 | C23 | C18 | C17 | 0.9° | 0.0° |
| C23 | N24 | H13 | H14 | 120.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.1° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | H4 | 179.8° | 180.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 179.8° | 180.0° |
| C17 | C16 | C15 | H3 | 179.7° | 180.0° |
| H1 | C6 | C7 | H2 | 0.8° | 0.1° |
| H3 | C15 | C16 | H4 | 0.3° | 0.0° |
| H4 | C16 | C17 | H5 | 0.2° | 0.0° |
| H7 | C30 | C31 | H9 | 27.8° | 160.1° |
| H7 | C30 | C31 | H10 | 149.0° | 37.8° |
| H7 | C30 | C29 | H17 | 166.7° | 35.8° |
| H7 | C30 | C29 | H18 | 43.7° | 159.1° |
| H8 | C30 | C31 | H9 | 95.1° | 36.2° |
| H8 | C30 | C31 | H10 | 26.1° | 86.1° |
| H8 | C30 | C29 | H17 | 43.7° | 88.1° |
| H8 | C30 | C29 | H18 | 79.3° | 35.2° |
| H15 | C28 | C29 | H17 | 45.2° | 100.0° |
| H15 | C28 | C29 | H18 | 77.8° | 23.2° |
| H16 | C28 | C29 | H17 | 167.7° | 21.1° |
| H16 | C28 | C29 | H18 | 44.7° | 144.3° |
