GUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | CL | sing | 1.74Å | 1.72Å | |
| C2 | N3 | doub | 1.33Å | 1.41Å | Aromatic |
| C2 | N29 | sing | 1.39Å | 1.44Å | |
| N3 | C4 | sing | 1.32Å | 1.27Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.41Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.42Å | |
| N5 | C6 | sing | 1.33Å | 1.29Å | Aromatic |
| N7 | C8 | sing | 1.40Å | 1.43Å | |
| C8 | C9 | sing | 1.39Å | 1.35Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.50Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.48Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.50Å | Aromatic |
| C11 | N16 | sing | 1.40Å | 1.44Å | |
| C12 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.42Å | |
| O14 | C15 | sing | 1.43Å | 1.44Å | |
| N16 | C17 | sing | 1.47Å | 1.49Å | |
| N16 | C21 | sing | 1.47Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | N22 | sing | 1.47Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| N22 | C23 | sing | 1.47Å | 1.51Å | |
| N22 | C27 | sing | 1.47Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C24 | N25 | sing | 1.47Å | 1.50Å | |
| N25 | C26 | sing | 1.47Å | 1.50Å | |
| N25 | C28 | sing | 1.47Å | 1.48Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| N29 | C30 | sing | 1.40Å | 1.43Å | |
| C30 | C31 | sing | 1.39Å | 1.37Å | Aromatic |
| C30 | C35 | doub | 1.39Å | 1.49Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.49Å | Aromatic |
| C31 | S36 | sing | 1.76Å | 1.79Å | |
| C32 | C33 | sing | 1.38Å | 1.36Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.48Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.35Å | Aromatic |
| S36 | C37 | sing | 1.81Å | 1.81Å | |
| S36 | O40 | doub | 1.42Å | 1.52Å | |
| S36 | O41 | doub | 1.42Å | 1.51Å | |
| C37 | C38 | sing | 1.53Å | 1.54Å | |
| C37 | C39 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 118.5° |
| C2 | C1 | CL | 122.6° | 120.8° |
| C1 | C2 | N3 | 118.6° | 119.0° |
| C1 | C2 | N29 | 119.7° | 120.5° |
| C6 | C1 | CL | 119.5° | 120.8° |
| C1 | C6 | N5 | 119.8° | 119.3° |
| C1 | C6 | H6 | 120.1° | 120.3° |
| N3 | C2 | N29 | 121.7° | 120.5° |
| C2 | N3 | C4 | 122.3° | 120.6° |
| C2 | N29 | C30 | 128.0° | 120.0° |
| C2 | N29 | H29 | 116.0° | 119.9° |
| N3 | C4 | N5 | 119.3° | 121.7° |
| N3 | C4 | N7 | 119.3° | 119.2° |
| N5 | C4 | N7 | 121.3° | 119.2° |
| C4 | N5 | C6 | 121.9° | 120.9° |
| C4 | N7 | C8 | 132.0° | 120.0° |
| C4 | N7 | H7 | 114.0° | 120.0° |
| N5 | C6 | H6 | 120.1° | 120.4° |
| N7 | C8 | C9 | 118.8° | 120.0° |
| N7 | C8 | C13 | 121.8° | 120.0° |
| C8 | N7 | H7 | 114.0° | 120.0° |
| C9 | C8 | C13 | 119.3° | 119.9° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C8 | C9 | H9 | 119.3° | 120.0° |
| C8 | C13 | C12 | 119.0° | 119.9° |
| C8 | C13 | O14 | 118.2° | 120.1° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C10 | C9 | H9 | 119.3° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 118.4° | 120.1° |
| C10 | C11 | N16 | 120.7° | 119.9° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C12 | C11 | N16 | 120.9° | 120.0° |
| C11 | C12 | C13 | 121.4° | 119.9° |
| C11 | C12 | H12 | 119.3° | 120.1° |
| C11 | N16 | C17 | 119.1° | 111.0° |
| C11 | N16 | C21 | 119.1° | 111.0° |
| C12 | C13 | O14 | 122.8° | 120.0° |
| C13 | C12 | H12 | 119.3° | 120.0° |
| C13 | O14 | C15 | 117.3° | 117.1° |
| O14 | C15 | H151 | 109.5° | 109.5° |
| O14 | C15 | H152 | 109.5° | 109.4° |
| O14 | C15 | H153 | 109.4° | 109.5° |
| C17 | N16 | C21 | 121.8° | 111.2° |
| N16 | C17 | C18 | 113.6° | 109.5° |
| N16 | C17 | H171 | 108.1° | 109.5° |
| N16 | C17 | H172 | 107.2° | 109.4° |
| N16 | C21 | C20 | 114.7° | 109.5° |
| N16 | C21 | H211 | 107.8° | 109.5° |
| N16 | C21 | H212 | 106.6° | 109.5° |
| C17 | C18 | C19 | 109.4° | 109.3° |
| C18 | C17 | H171 | 108.1° | 109.5° |
| C18 | C17 | H172 | 107.2° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C18 | C19 | C20 | 105.7° | 109.2° |
| C18 | C19 | N22 | 111.1° | 109.5° |
| C19 | C18 | H181 | 109.5° | 109.5° |
| C19 | C18 | H182 | 109.5° | 109.5° |
| C18 | C19 | H19 | 111.2° | 109.5° |
| C20 | C19 | N22 | 110.2° | 109.5° |
| C19 | C20 | C21 | 110.4° | 109.2° |
| C20 | C19 | H19 | 112.0° | 109.5° |
| C19 | C20 | H201 | 109.2° | 109.5° |
| C19 | C20 | H202 | 109.0° | 109.5° |
| C19 | N22 | C23 | 110.5° | 111.0° |
| C19 | N22 | C27 | 111.2° | 111.0° |
| N22 | C19 | H19 | 106.8° | 109.6° |
| C20 | C21 | H211 | 107.8° | 109.4° |
| C20 | C21 | H212 | 106.6° | 109.4° |
| C21 | C20 | H201 | 109.2° | 109.5° |
| C21 | C20 | H202 | 108.9° | 109.5° |
| C23 | N22 | C27 | 108.9° | 110.9° |
| N22 | C23 | C24 | 109.6° | 109.3° |
| N22 | C23 | H231 | 109.4° | 109.5° |
| N22 | C23 | H232 | 109.4° | 109.5° |
| N22 | C27 | C26 | 108.9° | 109.4° |
| N22 | C27 | H271 | 109.7° | 109.5° |
| N22 | C27 | H272 | 109.8° | 109.5° |
| C23 | C24 | N25 | 110.5° | 109.3° |
| C24 | C23 | H231 | 109.4° | 109.5° |
| C24 | C23 | H232 | 109.4° | 109.5° |
| C23 | C24 | H241 | 109.1° | 109.4° |
| C23 | C24 | H242 | 108.9° | 109.5° |
| C24 | N25 | C26 | 112.8° | 110.9° |
| C24 | N25 | C28 | 109.2° | 111.0° |
| N25 | C24 | H241 | 109.1° | 109.5° |
| N25 | C24 | H242 | 108.9° | 109.5° |
| C26 | N25 | C28 | 108.6° | 111.0° |
| N25 | C26 | C27 | 109.9° | 109.4° |
| N25 | C26 | H261 | 109.3° | 109.5° |
| N25 | C26 | H262 | 109.3° | 109.5° |
| N25 | C28 | H281 | 109.5° | 109.4° |
| N25 | C28 | H282 | 109.5° | 109.5° |
| N25 | C28 | H283 | 109.4° | 109.5° |
| C26 | C27 | H271 | 109.7° | 109.5° |
| C26 | C27 | H272 | 109.8° | 109.5° |
| C27 | C26 | H261 | 109.3° | 109.5° |
| C27 | C26 | H262 | 109.2° | 109.5° |
| N29 | C30 | C31 | 118.2° | 120.1° |
| N29 | C30 | C35 | 122.8° | 120.1° |
| C30 | N29 | H29 | 116.0° | 120.1° |
| C31 | C30 | C35 | 119.0° | 119.8° |
| C30 | C31 | C32 | 119.7° | 119.9° |
| C30 | C31 | S36 | 120.3° | 120.0° |
| C30 | C35 | C34 | 121.2° | 119.9° |
| C30 | C35 | H35 | 119.4° | 120.0° |
| C32 | C31 | S36 | 119.9° | 120.0° |
| C31 | C32 | C33 | 120.4° | 120.1° |
| C31 | C32 | H32 | 119.8° | 119.9° |
| C31 | S36 | C37 | 109.8° | 104.4° |
| C31 | S36 | O40 | 110.4° | 104.3° |
| C31 | S36 | O41 | 111.5° | 104.3° |
| C32 | C33 | C34 | 120.0° | 120.2° |
| C33 | C32 | H32 | 119.8° | 120.0° |
| C32 | C33 | H33 | 120.0° | 119.9° |
| C33 | C34 | C35 | 119.7° | 120.0° |
| C34 | C33 | H33 | 120.0° | 119.9° |
| C33 | C34 | H34 | 120.1° | 120.0° |
| C34 | C35 | H35 | 119.4° | 120.0° |
| C35 | C34 | H34 | 120.1° | 120.0° |
| C37 | S36 | O40 | 106.8° | 110.6° |
| C37 | S36 | O41 | 108.3° | 110.5° |
| S36 | C37 | C38 | 110.8° | 109.5° |
| S36 | C37 | C39 | 109.1° | 109.5° |
| S36 | C37 | H37 | 108.8° | 109.5° |
| O40 | S36 | O41 | 109.9° | 121.0° |
| C38 | C37 | C39 | 109.4° | 109.4° |
| C38 | C37 | H37 | 108.6° | 109.5° |
| C37 | C38 | H381 | 109.5° | 109.5° |
| C37 | C38 | H382 | 109.5° | 109.5° |
| C37 | C38 | H383 | 109.4° | 109.5° |
| C39 | C37 | H37 | 110.2° | 109.5° |
| C37 | C39 | H391 | 109.5° | 109.4° |
| C37 | C39 | H392 | 109.4° | 109.5° |
| C37 | C39 | H393 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H171 | C17 | H172 | 112.7° | 109.5° |
| H211 | C21 | H212 | 113.6° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.6° |
| H201 | C20 | H202 | 110.2° | 109.6° |
| H231 | C23 | H232 | 109.6° | 109.5° |
| H271 | C27 | H272 | 109.0° | 109.5° |
| H241 | C24 | H242 | 110.3° | 109.5° |
| H261 | C26 | H262 | 109.8° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H381 | C38 | H383 | 109.4° | 109.4° |
| H382 | C38 | H383 | 109.5° | 109.4° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H391 | C39 | H393 | 109.5° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CL | 180.0° | 179.7° |
| C1 | C2 | N3 | N29 | 180.0° | 179.9° |
| C1 | C2 | N3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | N5 | 0.1° | 0.0° |
| C1 | C2 | N29 | C30 | 174.4° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | N29 | H29 | 5.6° | 0.2° |
| C6 | C1 | C2 | N3 | 0.1° | 0.1° |
| C6 | C1 | C2 | N29 | 179.9° | 180.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C1 | C6 | N5 | H6 | 180.0° | 180.0° |
| CL | C1 | C2 | N3 | 179.9° | 179.7° |
| CL | C1 | C2 | N29 | 0.1° | 0.2° |
| CL | C1 | C6 | N5 | 179.9° | 179.7° |
| CL | C1 | C6 | H6 | 0.1° | 0.3° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| C2 | N3 | C4 | N7 | 180.0° | 180.0° |
| N3 | C2 | N29 | C30 | 5.6° | 0.1° |
| N3 | C2 | N29 | H29 | 174.3° | 179.9° |
| N29 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N29 | C30 | H29 | 180.0° | 179.9° |
| C2 | N29 | C30 | C31 | 158.7° | 152.4° |
| C2 | N29 | C30 | C35 | 21.2° | 27.3° |
| N3 | C4 | N5 | N7 | 179.9° | 180.0° |
| N3 | C4 | N5 | C6 | 0.1° | 0.0° |
| N3 | C4 | N7 | C8 | 8.4° | 175.6° |
| N3 | C4 | N7 | H7 | 171.6° | 4.4° |
| N5 | C4 | N7 | C8 | 171.5° | 4.4° |
| C4 | N5 | C6 | H6 | 180.0° | 180.0° |
| N5 | C4 | N7 | H7 | 8.5° | 175.6° |
| N7 | C4 | N5 | C6 | 180.0° | 180.0° |
| C4 | N7 | C8 | H7 | 180.0° | 180.0° |
| C4 | N7 | C8 | C9 | 25.1° | 31.9° |
| C4 | N7 | C8 | C13 | 155.2° | 148.4° |
| N7 | C8 | C9 | C13 | 179.7° | 179.7° |
| N7 | C8 | C9 | C10 | 179.7° | 180.0° |
| N7 | C8 | C13 | C12 | 179.5° | 179.7° |
| N7 | C8 | C13 | O14 | 0.3° | 0.0° |
| N7 | C8 | C9 | H9 | 0.3° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.6° |
| C9 | C8 | C13 | O14 | 180.0° | 179.7° |
| C9 | C8 | N7 | H7 | 154.9° | 148.1° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C13 | C8 | C9 | C10 | 0.0° | 0.3° |
| C8 | C13 | C12 | C11 | 0.3° | 0.5° |
| C8 | C13 | C12 | O14 | 179.8° | 179.7° |
| C8 | C13 | O14 | C15 | 178.0° | 180.0° |
| C13 | C8 | N7 | H7 | 24.8° | 31.6° |
| C13 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C13 | C12 | H12 | 179.7° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | N16 | 179.6° | 180.0° |
| C10 | C11 | C12 | N16 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | N16 | C17 | 11.6° | 0.1° |
| C10 | C11 | N16 | C21 | 167.8° | 124.2° |
| C11 | C10 | C9 | H9 | 179.9° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | O14 | 180.0° | 179.8° |
| C12 | C11 | N16 | C17 | 168.7° | 180.0° |
| C12 | C11 | N16 | C21 | 11.8° | 55.8° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| N16 | C11 | C12 | C13 | 179.8° | 179.7° |
| C11 | N16 | C17 | C21 | 179.4° | 124.1° |
| C11 | N16 | C17 | C18 | 152.3° | 174.1° |
| C11 | N16 | C21 | C20 | 155.4° | 174.1° |
| N16 | C11 | C10 | H10 | 0.5° | 0.1° |
| N16 | C11 | C12 | H12 | 0.2° | 0.0° |
| C11 | N16 | C17 | H171 | 32.3° | 54.1° |
| C11 | N16 | C17 | H172 | 89.5° | 65.9° |
| C11 | N16 | C21 | H211 | 84.6° | 65.9° |
| C11 | N16 | C21 | H212 | 37.7° | 54.1° |
| C12 | C13 | O14 | C15 | 1.8° | 0.3° |
| O14 | C13 | C12 | H12 | 0.1° | 0.0° |
| C13 | O14 | C15 | H151 | 132.4° | 60.0° |
| C13 | O14 | C15 | H152 | 12.4° | 60.0° |
| C13 | O14 | C15 | H153 | 107.6° | 180.0° |
| O14 | C15 | H151 | H152 | 120.0° | 120.0° |
| O14 | C15 | H151 | H153 | 120.0° | 120.1° |
| O14 | C15 | H152 | H153 | 120.0° | 120.0° |
| N16 | C17 | C18 | H171 | 120.0° | 120.1° |
| N16 | C17 | C18 | H172 | 118.2° | 120.0° |
| N16 | C17 | C18 | C19 | 48.7° | 59.1° |
| C17 | N16 | C21 | C20 | 24.0° | 61.7° |
| N16 | C17 | H171 | H172 | 118.3° | 119.9° |
| C17 | N16 | C21 | H211 | 96.0° | 58.2° |
| C17 | N16 | C21 | H212 | 141.7° | 178.3° |
| N16 | C17 | C18 | H181 | 71.3° | 60.8° |
| N16 | C17 | C18 | H182 | 168.8° | 179.1° |
| C21 | N16 | C17 | C18 | 27.1° | 61.7° |
| N16 | C21 | C20 | C19 | 42.7° | 59.1° |
| N16 | C21 | C20 | H211 | 120.0° | 120.0° |
| N16 | C21 | C20 | H212 | 117.7° | 120.0° |
| C21 | N16 | C17 | H171 | 147.1° | 178.2° |
| C21 | N16 | C17 | H172 | 91.1° | 58.3° |
| N16 | C21 | H211 | H212 | 117.9° | 120.0° |
| N16 | C21 | C20 | H201 | 77.4° | 60.7° |
| N16 | C21 | C20 | H202 | 162.3° | 179.1° |
| C17 | C18 | C19 | H181 | 120.0° | 119.9° |
| C17 | C18 | C19 | H182 | 120.0° | 119.9° |
| C17 | C18 | C19 | C20 | 67.9° | 57.7° |
| C17 | C18 | C19 | N22 | 172.7° | 177.6° |
| C18 | C17 | H171 | H172 | 118.4° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.1° |
| C17 | C18 | C19 | H19 | 53.9° | 62.3° |
| C18 | C19 | C20 | N22 | 120.1° | 119.9° |
| C18 | C19 | C20 | H19 | 121.2° | 119.9° |
| C18 | C19 | N22 | H19 | 121.4° | 120.1° |
| C18 | C19 | C20 | C21 | 64.6° | 57.6° |
| C18 | C19 | N22 | C23 | 170.0° | 180.0° |
| C18 | C19 | N22 | C27 | 48.8° | 56.2° |
| C19 | C18 | C17 | H171 | 168.7° | 179.2° |
| C19 | C18 | C17 | H172 | 69.5° | 60.8° |
| C19 | C18 | H181 | H182 | 120.0° | 120.1° |
| C18 | C19 | C20 | H201 | 55.4° | 62.3° |
| C18 | C19 | C20 | H202 | 175.8° | 177.5° |
| C20 | C19 | N22 | H19 | 121.9° | 120.2° |
| C19 | C20 | C21 | H201 | 120.0° | 119.9° |
| C19 | C20 | C21 | H202 | 119.6° | 119.9° |
| C20 | C19 | N22 | C23 | 73.3° | 60.3° |
| C20 | C19 | N22 | C27 | 165.6° | 175.9° |
| C19 | C20 | C21 | H211 | 77.3° | 60.9° |
| C19 | C20 | C21 | H212 | 160.4° | 179.2° |
| C20 | C19 | C18 | H181 | 52.2° | 62.3° |
| C20 | C19 | C18 | H182 | 172.1° | 177.6° |
| C19 | C20 | H201 | H202 | 119.6° | 120.1° |
| N22 | C19 | C20 | C21 | 175.4° | 177.6° |
| C19 | N22 | C23 | C27 | 122.5° | 123.9° |
| C19 | N22 | C23 | C24 | 176.1° | 176.8° |
| C19 | N22 | C27 | C26 | 174.7° | 176.8° |
| N22 | C19 | C18 | H181 | 67.3° | 57.6° |
| N22 | C19 | C18 | H182 | 52.6° | 62.5° |
| N22 | C19 | C20 | H201 | 64.6° | 57.7° |
| N22 | C19 | C20 | H202 | 55.7° | 62.5° |
| C19 | N22 | C23 | H231 | 63.9° | 63.2° |
| C19 | N22 | C23 | H232 | 56.1° | 56.9° |
| C19 | N22 | C27 | H271 | 54.7° | 56.9° |
| C19 | N22 | C27 | H272 | 65.0° | 63.2° |
| C20 | C21 | H211 | H212 | 117.9° | 119.9° |
| C21 | C20 | C19 | H19 | 56.6° | 62.3° |
| C21 | C20 | H201 | H202 | 119.6° | 120.1° |
| N22 | C23 | C24 | H231 | 120.0° | 120.0° |
| N22 | C23 | C24 | H232 | 119.9° | 119.9° |
| N22 | C23 | C24 | N25 | 56.0° | 58.4° |
| C23 | N22 | C27 | C26 | 63.2° | 59.3° |
| C23 | N22 | C19 | H19 | 48.6° | 59.9° |
| N22 | C23 | H231 | H232 | 119.9° | 120.1° |
| C23 | N22 | C27 | H271 | 176.8° | 179.3° |
| C23 | N22 | C27 | H272 | 57.0° | 60.6° |
| N22 | C23 | C24 | H241 | 176.0° | 178.4° |
| N22 | C23 | C24 | H242 | 63.6° | 61.6° |
| C27 | N22 | C23 | C24 | 61.5° | 59.4° |
| N22 | C27 | C26 | N25 | 59.5° | 58.4° |
| N22 | C27 | C26 | H271 | 120.0° | 119.9° |
| N22 | C27 | C26 | H272 | 120.3° | 120.0° |
| C27 | N22 | C19 | H19 | 72.5° | 63.9° |
| C27 | N22 | C23 | H231 | 58.5° | 60.6° |
| C27 | N22 | C23 | H232 | 178.6° | 179.3° |
| N22 | C27 | H271 | H272 | 120.3° | 120.1° |
| N22 | C27 | C26 | H261 | 179.5° | 178.4° |
| N22 | C27 | C26 | H262 | 60.4° | 61.6° |
| C23 | C24 | N25 | H241 | 120.0° | 119.9° |
| C23 | C24 | N25 | H242 | 119.6° | 120.0° |
| C23 | C24 | N25 | C26 | 53.6° | 59.3° |
| C23 | C24 | N25 | C28 | 174.5° | 176.8° |
| C24 | C23 | H231 | H232 | 119.9° | 120.0° |
| C23 | C24 | H241 | H242 | 119.6° | 120.0° |
| C24 | N25 | C26 | C28 | 121.2° | 123.9° |
| C24 | N25 | C26 | C27 | 55.4° | 59.3° |
| N25 | C24 | C23 | H231 | 64.0° | 61.6° |
| N25 | C24 | C23 | H232 | 176.0° | 178.4° |
| N25 | C24 | H241 | H242 | 119.6° | 120.1° |
| C24 | N25 | C26 | H261 | 175.3° | 179.3° |
| C24 | N25 | C26 | H262 | 64.5° | 60.7° |
| C24 | N25 | C28 | H281 | 77.1° | 60.0° |
| C24 | N25 | C28 | H282 | 162.9° | 180.0° |
| C24 | N25 | C28 | H283 | 42.9° | 60.0° |
| N25 | C26 | C27 | H261 | 120.0° | 120.0° |
| N25 | C26 | C27 | H262 | 119.9° | 120.0° |
| N25 | C26 | C27 | H271 | 179.5° | 178.3° |
| N25 | C26 | C27 | H272 | 60.8° | 61.6° |
| C26 | N25 | C24 | H241 | 173.6° | 179.2° |
| C26 | N25 | C24 | H242 | 65.9° | 60.6° |
| N25 | C26 | H261 | H262 | 119.8° | 120.0° |
| C26 | N25 | C28 | H281 | 46.3° | 63.8° |
| C26 | N25 | C28 | H282 | 73.7° | 56.2° |
| C26 | N25 | C28 | H283 | 166.3° | 176.2° |
| C28 | N25 | C26 | C27 | 176.6° | 176.8° |
| C28 | N25 | C24 | H241 | 65.5° | 56.9° |
| C28 | N25 | C24 | H242 | 55.0° | 63.2° |
| C28 | N25 | C26 | H261 | 63.4° | 56.8° |
| C28 | N25 | C26 | H262 | 56.7° | 63.2° |
| N25 | C28 | H281 | H282 | 120.0° | 120.0° |
| N25 | C28 | H281 | H283 | 119.9° | 120.0° |
| N25 | C28 | H282 | H283 | 120.0° | 120.0° |
| C26 | C27 | H271 | H272 | 120.2° | 120.0° |
| C27 | C26 | H261 | H262 | 119.8° | 120.1° |
| N29 | C30 | C31 | C35 | 179.9° | 179.7° |
| N29 | C30 | C31 | C32 | 180.0° | 180.0° |
| N29 | C30 | C31 | S36 | 0.4° | 0.0° |
| N29 | C30 | C35 | C34 | 179.9° | 179.7° |
| N29 | C30 | C35 | H35 | 0.1° | 0.0° |
| C30 | C31 | C32 | S36 | 179.6° | 180.0° |
| C30 | C31 | C32 | C33 | 0.1° | 0.0° |
| C31 | C30 | C35 | C34 | 0.1° | 0.6° |
| C30 | C31 | S36 | C37 | 101.1° | 63.0° |
| C30 | C31 | S36 | O40 | 141.4° | 179.1° |
| C30 | C31 | S36 | O41 | 19.0° | 53.1° |
| C31 | C30 | N29 | H29 | 21.3° | 27.7° |
| C31 | C30 | C35 | H35 | 179.9° | 179.7° |
| C30 | C31 | C32 | H32 | 179.9° | 180.0° |
| C35 | C30 | C31 | C32 | 0.1° | 0.3° |
| C35 | C30 | C31 | S36 | 179.5° | 179.7° |
| C30 | C35 | C34 | C33 | 0.2° | 0.6° |
| C30 | C35 | C34 | H35 | 180.0° | 179.7° |
| C35 | C30 | N29 | H29 | 158.8° | 152.6° |
| C30 | C35 | C34 | H34 | 179.9° | 179.7° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.0° |
| C32 | C31 | S36 | C37 | 78.4° | 117.0° |
| C32 | C31 | S36 | O40 | 39.0° | 0.9° |
| C32 | C31 | S36 | O41 | 161.5° | 126.9° |
| C31 | C32 | C33 | H33 | 179.9° | 180.0° |
| S36 | C31 | C32 | C33 | 179.4° | 180.0° |
| C31 | S36 | C37 | O40 | 119.7° | 111.7° |
| C31 | S36 | C37 | O41 | 122.0° | 111.6° |
| C31 | S36 | O40 | O41 | 123.4° | 116.8° |
| C31 | S36 | C37 | C38 | 47.7° | 63.2° |
| C31 | S36 | C37 | C39 | 72.8° | 176.8° |
| S36 | C31 | C32 | H32 | 0.5° | 0.0° |
| C31 | S36 | C37 | H37 | 167.0° | 56.8° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.1° | 0.3° |
| C32 | C33 | C34 | H34 | 179.9° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 179.6° |
| C33 | C34 | C35 | H35 | 179.9° | 179.7° |
| C34 | C33 | C32 | H32 | 180.0° | 180.0° |
| C35 | C34 | C33 | H33 | 179.9° | 179.7° |
| C37 | S36 | O40 | O41 | 117.3° | 131.5° |
| S36 | C37 | C38 | C39 | 120.3° | 120.0° |
| S36 | C37 | C38 | H37 | 119.4° | 120.1° |
| S36 | C37 | C39 | H37 | 119.4° | 120.1° |
| S36 | C37 | C38 | H381 | 149.2° | 175.1° |
| S36 | C37 | C38 | H382 | 90.7° | 55.1° |
| S36 | C37 | C38 | H383 | 29.3° | 64.9° |
| S36 | C37 | C39 | H391 | 31.7° | 60.1° |
| S36 | C37 | C39 | H392 | 151.7° | 180.0° |
| S36 | C37 | C39 | H393 | 88.3° | 59.9° |
| O40 | S36 | C37 | C38 | 167.4° | 48.5° |
| O40 | S36 | C37 | C39 | 46.9° | 71.5° |
| O40 | S36 | C37 | H37 | 73.3° | 168.5° |
| O41 | S36 | C37 | C38 | 74.3° | 174.8° |
| O41 | S36 | C37 | C39 | 165.2° | 65.2° |
| O41 | S36 | C37 | H37 | 44.9° | 54.8° |
| C38 | C37 | C39 | H37 | 119.3° | 120.0° |
| C37 | C38 | H381 | H382 | 120.0° | 120.0° |
| C37 | C38 | H381 | H383 | 120.0° | 120.0° |
| C37 | C38 | H382 | H383 | 120.0° | 120.0° |
| C38 | C37 | C39 | H391 | 89.6° | 180.0° |
| C38 | C37 | C39 | H392 | 30.4° | 60.1° |
| C38 | C37 | C39 | H393 | 150.4° | 60.0° |
| C39 | C37 | C38 | H381 | 90.4° | 64.9° |
| C39 | C37 | C38 | H382 | 29.6° | 175.1° |
| C39 | C37 | C38 | H383 | 149.6° | 55.1° |
| C37 | C39 | H391 | H392 | 120.0° | 119.9° |
| C37 | C39 | H391 | H393 | 120.0° | 120.0° |
| C37 | C39 | H392 | H393 | 120.0° | 120.1° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 48.7° | 59.3° |
| H171 | C17 | C18 | H182 | 71.2° | 60.9° |
| H172 | C17 | C18 | H181 | 170.5° | 179.3° |
| H172 | C17 | C18 | H182 | 50.6° | 59.1° |
| H211 | C21 | C20 | H201 | 162.6° | 179.3° |
| H211 | C21 | C20 | H202 | 42.3° | 59.1° |
| H212 | C21 | C20 | H201 | 40.3° | 59.3° |
| H212 | C21 | C20 | H202 | 80.0° | 60.9° |
| H181 | C18 | C19 | H19 | 173.9° | 177.8° |
| H182 | C18 | C19 | H19 | 66.1° | 57.7° |
| H19 | C19 | C20 | H201 | 176.7° | 177.8° |
| H19 | C19 | C20 | H202 | 63.0° | 57.6° |
| H231 | C23 | C24 | H241 | 56.0° | 58.4° |
| H231 | C23 | C24 | H242 | 176.4° | 178.4° |
| H232 | C23 | C24 | H241 | 64.1° | 61.7° |
| H232 | C23 | C24 | H242 | 56.4° | 58.4° |
| H271 | C27 | C26 | H261 | 60.5° | 61.6° |
| H271 | C27 | C26 | H262 | 59.6° | 58.4° |
| H272 | C27 | C26 | H261 | 59.2° | 58.4° |
| H272 | C27 | C26 | H262 | 179.3° | 178.4° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H35 | C35 | C34 | H34 | 0.1° | 0.1° |
| H32 | C32 | C33 | H33 | 0.0° | 0.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.1° |
| H37 | C37 | C38 | H381 | 29.8° | 55.1° |
| H37 | C37 | C38 | H382 | 149.9° | 64.9° |
| H37 | C37 | C38 | H383 | 90.1° | 175.1° |
| H37 | C37 | C39 | H391 | 151.1° | 60.0° |
| H37 | C37 | C39 | H392 | 88.9° | 59.9° |
| H37 | C37 | C39 | H393 | 31.1° | 180.0° |
| H381 | C38 | H382 | H383 | 120.0° | 119.9° |
| H391 | C39 | H392 | H393 | 120.0° | 120.0° |
