HBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | N22 | sing | 1.46Å | 1.48Å | |
| C1 | C23 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22A | sing | 1.09Å | 1.12Å | |
| C3 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | O9 | sing | 1.43Å | 1.43Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | O14 | doub | 1.21Å | 1.24Å | |
| C13 | N15 | sing | 1.36Å | 1.33Å | |
| C16 | C20 | sing | 1.51Å | 1.54Å | |
| C16 | N15 | sing | 1.48Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C20 | O21 | doub | 1.21Å | 1.24Å | |
| C20 | N22 | sing | 1.35Å | 1.34Å | |
| N26 | C27 | sing | 1.46Å | 1.48Å | |
| N26 | C25 | sing | 1.47Å | 1.47Å | |
| N26 | S32 | sing | 1.66Å | 1.65Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C30 | H303 | sing | 1.09Å | 1.12Å | |
| C31 | C29 | sing | 1.53Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C35 | S32 | sing | 1.76Å | 1.66Å | |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O9 | sing | 1.36Å | 1.38Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| N22 | H22 | sing | 0.97Å | 1.02Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C23 | H23 | sing | 1.09Å | 1.11Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C29 | H29 | sing | 1.09Å | 1.12Å | |
| S32 | O33 | doub | 1.42Å | 1.46Å | |
| S32 | O34 | doub | 1.42Å | 1.46Å | |
| C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.10Å | |
| C38 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.10Å | |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N22 | 109.7° | 109.2° |
| C2 | C1 | C23 | 110.2° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C1 | C2 | C3 | 113.3° | 109.2° |
| C1 | C2 | H21 | 110.8° | 109.5° |
| C1 | C2 | H22A | 110.8° | 109.5° |
| N22 | C1 | C23 | 110.7° | 109.5° |
| N22 | C1 | H1 | 108.7° | 109.5° |
| C1 | N22 | C20 | 122.3° | 120.3° |
| C1 | N22 | H22 | 124.2° | 119.8° |
| C23 | C1 | H1 | 108.2° | 109.5° |
| C1 | C23 | O24 | 109.9° | 109.5° |
| C1 | C23 | C25 | 111.3° | 109.5° |
| C1 | C23 | H23 | 107.8° | 109.5° |
| C3 | C2 | H21 | 110.8° | 109.6° |
| C3 | C2 | H22A | 110.8° | 109.5° |
| C2 | C3 | C8 | 121.2° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| H21 | C2 | H22A | 99.5° | 109.6° |
| C8 | C3 | C4 | 118.3° | 120.1° |
| C3 | C8 | C7 | 120.9° | 120.0° |
| C3 | C8 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C8 | C7 | H7 | 120.3° | 120.0° |
| C7 | C8 | H8 | 118.9° | 120.0° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C7 | C6 | C5 | 120.6° | 119.8° |
| C7 | C6 | O9 | 120.1° | 120.0° |
| C11 | C10 | O9 | 112.2° | 109.5° |
| C11 | C10 | H101 | 111.2° | 109.5° |
| C11 | C10 | H102 | 111.2° | 109.4° |
| C10 | C11 | C12 | 114.0° | 109.5° |
| C10 | C11 | H111 | 110.6° | 109.5° |
| C10 | C11 | H112 | 110.5° | 109.4° |
| O9 | C10 | H101 | 111.2° | 109.5° |
| O9 | C10 | H102 | 111.2° | 109.5° |
| C10 | O9 | C6 | 107.2° | 106.7° |
| H101 | C10 | H102 | 99.2° | 109.4° |
| C12 | C11 | H111 | 110.6° | 109.5° |
| C12 | C11 | H112 | 110.6° | 109.5° |
| C11 | C12 | C13 | 114.5° | 109.5° |
| C11 | C12 | H121 | 110.4° | 109.5° |
| C11 | C12 | H122 | 110.4° | 109.4° |
| H111 | C11 | H112 | 99.7° | 109.4° |
| C13 | C12 | H121 | 110.4° | 109.4° |
| C13 | C12 | H122 | 110.4° | 109.5° |
| C12 | C13 | O14 | 120.4° | 120.5° |
| C12 | C13 | N15 | 116.5° | 118.9° |
| H121 | C12 | H122 | 99.8° | 109.5° |
| O14 | C13 | N15 | 123.1° | 120.5° |
| C13 | N15 | C16 | 121.3° | 115.9° |
| C13 | N15 | H15 | 113.9° | 122.0° |
| C20 | C16 | N15 | 114.5° | 108.8° |
| C20 | C16 | C17 | 110.5° | 109.7° |
| C20 | C16 | H16 | 105.7° | 109.6° |
| C16 | C20 | O21 | 120.9° | 120.0° |
| C16 | C20 | N22 | 115.7° | 120.0° |
| N15 | C16 | C17 | 111.0° | 109.6° |
| N15 | C16 | H16 | 105.2° | 109.6° |
| C16 | N15 | H15 | 124.8° | 122.1° |
| C17 | C16 | H16 | 109.6° | 109.6° |
| C16 | C17 | C19 | 110.1° | 109.5° |
| C16 | C17 | C18 | 111.2° | 109.4° |
| C16 | C17 | H17 | 108.0° | 109.4° |
| C17 | C19 | H191 | 112.0° | 109.5° |
| C17 | C19 | H192 | 110.0° | 109.5° |
| C17 | C19 | H193 | 112.0° | 109.4° |
| C19 | C17 | C18 | 109.7° | 109.5° |
| C19 | C17 | H17 | 109.5° | 109.5° |
| H191 | C19 | H192 | 112.0° | 109.5° |
| H191 | C19 | H193 | 98.4° | 109.5° |
| H192 | C19 | H193 | 112.0° | 109.5° |
| O21 | C20 | N22 | 123.4° | 120.0° |
| C20 | N22 | H22 | 113.5° | 119.9° |
| C27 | N26 | C25 | 98.8° | 120.0° |
| C27 | N26 | S32 | 119.5° | 120.0° |
| N26 | C27 | C28 | 102.8° | 109.5° |
| N26 | C27 | H271 | 114.7° | 109.5° |
| N26 | C27 | H272 | 114.7° | 109.5° |
| C25 | N26 | S32 | 130.7° | 120.0° |
| N26 | C25 | C23 | 112.8° | 109.5° |
| N26 | C25 | H251 | 111.0° | 109.5° |
| N26 | C25 | H252 | 111.0° | 109.5° |
| N26 | S32 | C35 | 111.5° | 107.4° |
| N26 | S32 | O33 | 109.1° | 105.8° |
| N26 | S32 | O34 | 108.9° | 105.8° |
| C28 | C27 | H271 | 114.7° | 109.4° |
| C28 | C27 | H272 | 114.7° | 109.4° |
| C27 | C28 | C29 | 115.0° | 109.5° |
| C27 | C28 | H281 | 110.2° | 109.5° |
| C27 | C28 | H282 | 110.2° | 109.5° |
| H271 | C27 | H272 | 95.7° | 109.5° |
| C29 | C30 | H301 | 112.1° | 109.5° |
| C29 | C30 | H302 | 109.8° | 109.4° |
| C29 | C30 | H303 | 112.1° | 109.5° |
| C30 | C29 | C31 | 109.8° | 109.5° |
| C30 | C29 | C28 | 111.7° | 109.5° |
| C30 | C29 | H29 | 107.0° | 109.5° |
| H301 | C30 | H302 | 112.1° | 109.5° |
| H301 | C30 | H303 | 98.4° | 109.5° |
| H302 | C30 | H303 | 112.1° | 109.5° |
| C29 | C31 | H311 | 112.1° | 109.5° |
| C29 | C31 | H312 | 109.9° | 109.4° |
| C29 | C31 | H313 | 112.1° | 109.4° |
| C31 | C29 | C28 | 107.2° | 109.5° |
| C31 | C29 | H29 | 111.6° | 109.5° |
| H311 | C31 | H312 | 112.1° | 109.5° |
| H311 | C31 | H313 | 98.4° | 109.5° |
| H312 | C31 | H313 | 112.1° | 109.4° |
| S32 | C35 | C36 | 120.4° | 120.0° |
| S32 | C35 | C40 | 120.9° | 120.0° |
| C35 | S32 | O33 | 107.9° | 105.8° |
| C35 | S32 | O34 | 110.5° | 105.8° |
| C36 | C35 | C40 | 118.7° | 120.0° |
| C35 | C36 | C37 | 120.8° | 120.0° |
| C35 | C36 | H36 | 119.8° | 120.0° |
| C35 | C40 | C39 | 120.8° | 120.0° |
| C35 | C40 | H40 | 119.6° | 120.1° |
| C5 | C4 | H4 | 118.9° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | O9 | 119.2° | 120.1° |
| C18 | C17 | H17 | 108.4° | 109.5° |
| C17 | C18 | H181 | 111.6° | 109.5° |
| C17 | C18 | H182 | 111.2° | 109.4° |
| C17 | C18 | H183 | 111.6° | 109.4° |
| H181 | C18 | H182 | 111.6° | 109.5° |
| H181 | C18 | H183 | 98.8° | 109.5° |
| H182 | C18 | H183 | 111.6° | 109.5° |
| O24 | C23 | C25 | 109.1° | 109.5° |
| O24 | C23 | H23 | 110.1° | 109.5° |
| C23 | O24 | H24 | 109.9° | 106.8° |
| C25 | C23 | H23 | 108.6° | 109.5° |
| C23 | C25 | H251 | 111.0° | 109.5° |
| C23 | C25 | H252 | 111.0° | 109.5° |
| H251 | C25 | H252 | 99.3° | 109.5° |
| C29 | C28 | H281 | 110.2° | 109.5° |
| C29 | C28 | H282 | 110.2° | 109.5° |
| C28 | C29 | H29 | 109.6° | 109.5° |
| H281 | C28 | H282 | 100.1° | 109.4° |
| O33 | S32 | O34 | 108.9° | 125.4° |
| C37 | C36 | H36 | 119.4° | 120.0° |
| C36 | C37 | C38 | 119.9° | 120.0° |
| C36 | C37 | H37 | 120.2° | 120.0° |
| C38 | C37 | H37 | 119.9° | 120.0° |
| C37 | C38 | C39 | 119.9° | 120.0° |
| C37 | C38 | H38 | 119.8° | 120.0° |
| C39 | C38 | H38 | 120.2° | 120.0° |
| C38 | C39 | C40 | 119.8° | 120.0° |
| C38 | C39 | H39 | 120.1° | 120.0° |
| C40 | C39 | H39 | 120.1° | 120.0° |
| C39 | C40 | H40 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N22 | C23 | 121.9° | 119.9° |
| C2 | C1 | N22 | H1 | 119.4° | 120.0° |
| C2 | C1 | C23 | H1 | 119.4° | 120.1° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22A | 125.2° | 119.9° |
| C1 | C2 | H21 | H22A | 116.6° | 120.1° |
| C1 | C2 | C3 | C8 | 75.9° | 72.1° |
| C1 | C2 | C3 | C4 | 99.5° | 107.8° |
| C2 | C1 | N22 | C20 | 119.5° | 138.7° |
| C2 | C1 | N22 | H22 | 60.5° | 41.3° |
| C2 | C1 | C23 | O24 | 63.8° | 60.1° |
| C2 | C1 | C23 | C25 | 57.2° | 179.9° |
| C2 | C1 | C23 | H23 | 176.2° | 59.8° |
| N22 | C1 | C23 | H1 | 119.1° | 120.1° |
| N22 | C1 | C2 | C3 | 40.3° | 25.7° |
| N22 | C1 | C2 | H21 | 165.5° | 94.2° |
| N22 | C1 | C2 | H22A | 85.0° | 145.6° |
| C1 | N22 | C20 | C16 | 178.8° | 180.0° |
| C1 | N22 | C20 | O21 | 2.2° | 0.0° |
| C1 | N22 | C20 | H22 | 180.0° | 180.0° |
| N22 | C1 | C23 | O24 | 57.7° | 179.9° |
| N22 | C1 | C23 | C25 | 178.7° | 60.1° |
| N22 | C1 | C23 | H23 | 62.3° | 59.9° |
| C23 | C1 | C2 | C3 | 162.5° | 145.6° |
| C23 | C1 | C2 | H21 | 72.3° | 25.7° |
| C23 | C1 | C2 | H22A | 37.2° | 94.5° |
| C23 | C1 | N22 | C20 | 118.6° | 101.3° |
| C1 | C23 | C25 | N26 | 64.3° | 174.7° |
| C23 | C1 | N22 | H22 | 61.4° | 78.6° |
| C1 | C23 | O24 | C25 | 122.3° | 120.0° |
| C1 | C23 | O24 | H23 | 118.6° | 120.0° |
| C1 | C23 | C25 | H23 | 118.6° | 120.0° |
| C1 | C23 | O24 | H24 | 180.0° | 60.0° |
| C1 | C23 | C25 | H251 | 61.0° | 65.4° |
| C1 | C23 | C25 | H252 | 170.4° | 54.6° |
| H1 | C1 | C2 | C3 | 78.8° | 94.2° |
| H1 | C1 | C2 | H21 | 46.5° | 145.8° |
| H1 | C1 | C2 | H22A | 155.9° | 25.6° |
| H1 | C1 | N22 | C20 | 0.1° | 18.8° |
| H1 | C1 | N22 | H22 | 179.9° | 161.2° |
| H1 | C1 | C23 | O24 | 176.8° | 60.0° |
| H1 | C1 | C23 | C25 | 62.2° | 60.0° |
| H1 | C1 | C23 | H23 | 56.8° | 180.0° |
| C3 | C2 | H21 | H22A | 116.7° | 120.2° |
| C2 | C3 | C8 | C4 | 175.4° | 179.9° |
| C2 | C3 | C8 | C7 | 174.8° | 179.7° |
| C2 | C3 | C8 | H8 | 5.3° | 0.3° |
| C2 | C3 | C4 | C5 | 174.8° | 179.7° |
| C2 | C3 | C4 | H4 | 5.1° | 0.3° |
| H21 | C2 | C3 | C8 | 49.4° | 168.0° |
| H21 | C2 | C3 | C4 | 135.2° | 12.1° |
| H22A | C2 | C3 | C8 | 158.9° | 47.8° |
| H22A | C2 | C3 | C4 | 25.8° | 132.3° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.1° | 0.0° |
| C3 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C3 | C4 | C5 | 0.7° | 0.1° |
| C8 | C3 | C4 | H4 | 179.4° | 179.8° |
| C4 | C3 | C8 | C7 | 0.7° | 0.2° |
| C4 | C3 | C8 | H8 | 179.3° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.2° |
| C8 | C7 | C6 | O9 | 175.8° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | O9 | C10 | 87.8° | 51.6° |
| C7 | C6 | C5 | C4 | 0.9° | 0.3° |
| C7 | C6 | C5 | O9 | 176.6° | 180.0° |
| C7 | C6 | C5 | H5 | 179.2° | 179.8° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H7 | C7 | C6 | C5 | 179.2° | 179.8° |
| H7 | C7 | C6 | O9 | 4.2° | 0.3° |
| C11 | C10 | O9 | H101 | 125.3° | 120.1° |
| C11 | C10 | O9 | H102 | 125.3° | 120.0° |
| C11 | C10 | H101 | H102 | 117.1° | 119.9° |
| C10 | C11 | C12 | H111 | 125.3° | 120.1° |
| C10 | C11 | C12 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H112 | 116.4° | 119.9° |
| C10 | C11 | C12 | C13 | 93.8° | 109.3° |
| C10 | C11 | C12 | H121 | 31.5° | 130.7° |
| C10 | C11 | C12 | H122 | 140.9° | 10.7° |
| C11 | C10 | O9 | C6 | 83.4° | 85.6° |
| O9 | C10 | H101 | H102 | 117.1° | 120.0° |
| O9 | C10 | C11 | C12 | 149.7° | 141.7° |
| O9 | C10 | C11 | H111 | 85.0° | 21.6° |
| O9 | C10 | C11 | H112 | 24.4° | 98.4° |
| C10 | O9 | C6 | C5 | 88.9° | 128.4° |
| H101 | C10 | C11 | C12 | 85.0° | 98.3° |
| H101 | C10 | C11 | H111 | 40.3° | 141.6° |
| H101 | C10 | C11 | H112 | 149.7° | 21.7° |
| H101 | C10 | O9 | C6 | 151.3° | 154.3° |
| H102 | C10 | C11 | C12 | 24.4° | 21.6° |
| H102 | C10 | C11 | H111 | 149.7° | 98.4° |
| H102 | C10 | C11 | H112 | 100.8° | 141.6° |
| H102 | C10 | O9 | C6 | 41.9° | 34.3° |
| C12 | C11 | H111 | H112 | 116.4° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 119.9° |
| C11 | C12 | H121 | H122 | 116.2° | 120.0° |
| C11 | C12 | C13 | O14 | 77.4° | 58.0° |
| C11 | C12 | C13 | N15 | 99.2° | 122.0° |
| H111 | C11 | C12 | C13 | 140.9° | 10.8° |
| H111 | C11 | C12 | H121 | 93.8° | 109.2° |
| H111 | C11 | C12 | H122 | 15.6° | 130.7° |
| H112 | C11 | C12 | C13 | 31.4° | 130.7° |
| H112 | C11 | C12 | H121 | 156.7° | 10.8° |
| H112 | C11 | C12 | H122 | 93.8° | 109.3° |
| C13 | C12 | H121 | H122 | 116.2° | 120.0° |
| C12 | C13 | O14 | N15 | 176.4° | 180.0° |
| C12 | C13 | N15 | C16 | 179.9° | 179.9° |
| C12 | C13 | N15 | H15 | 0.2° | 0.2° |
| H121 | C12 | C13 | O14 | 157.3° | 62.0° |
| H121 | C12 | C13 | N15 | 26.1° | 118.0° |
| H122 | C12 | C13 | O14 | 47.8° | 178.0° |
| H122 | C12 | C13 | N15 | 135.5° | 2.0° |
| O14 | C13 | N15 | C16 | 3.3° | 0.1° |
| O14 | C13 | N15 | H15 | 176.7° | 179.8° |
| C13 | N15 | C16 | C20 | 124.1° | 130.6° |
| C13 | N15 | C16 | H15 | 180.0° | 180.0° |
| C13 | N15 | C16 | C17 | 110.0° | 109.5° |
| C13 | N15 | C16 | H16 | 8.5° | 10.8° |
| C20 | C16 | N15 | C17 | 125.9° | 119.9° |
| C20 | C16 | N15 | H16 | 115.6° | 119.8° |
| C20 | C16 | C17 | H16 | 116.1° | 120.3° |
| C20 | C16 | C17 | C19 | 167.1° | 64.4° |
| C16 | C20 | O21 | N22 | 179.0° | 180.0° |
| C20 | C16 | N15 | H15 | 56.0° | 49.4° |
| C20 | C16 | C17 | C18 | 45.4° | 175.6° |
| C20 | C16 | C17 | H17 | 73.4° | 55.6° |
| C16 | C20 | N22 | H22 | 1.2° | 0.0° |
| N15 | C16 | C17 | H16 | 115.7° | 120.3° |
| N15 | C16 | C17 | C19 | 64.7° | 176.3° |
| N15 | C16 | C20 | O21 | 74.9° | 86.7° |
| N15 | C16 | C20 | N22 | 106.0° | 93.3° |
| N15 | C16 | C17 | C18 | 173.6° | 56.2° |
| N15 | C16 | C17 | H17 | 54.8° | 63.7° |
| C16 | C17 | C19 | C18 | 122.6° | 120.0° |
| C16 | C17 | C19 | H17 | 118.6° | 120.0° |
| C16 | C17 | C19 | H191 | 54.7° | 60.0° |
| C16 | C17 | C19 | H192 | 180.0° | 180.0° |
| C16 | C17 | C19 | H193 | 54.8° | 60.0° |
| C17 | C16 | C20 | O21 | 51.3° | 33.2° |
| C17 | C16 | C20 | N22 | 127.8° | 146.8° |
| C17 | C16 | N15 | H15 | 70.0° | 70.5° |
| C16 | C17 | C18 | H17 | 118.5° | 119.9° |
| C16 | C17 | C18 | H181 | 54.7° | 66.1° |
| C16 | C17 | C18 | H182 | 180.0° | 173.9° |
| C16 | C17 | C18 | H183 | 54.7° | 53.9° |
| H16 | C16 | C17 | C19 | 51.0° | 56.0° |
| H16 | C16 | C20 | O21 | 169.8° | 153.5° |
| H16 | C16 | C20 | N22 | 9.3° | 26.5° |
| H16 | C16 | N15 | H15 | 171.5° | 169.2° |
| H16 | C16 | C17 | C18 | 70.7° | 64.1° |
| H16 | C16 | C17 | H17 | 170.5° | 176.0° |
| C17 | C19 | H191 | H192 | 124.2° | 120.0° |
| C17 | C19 | H191 | H193 | 117.9° | 119.9° |
| C17 | C19 | H192 | H193 | 125.2° | 119.9° |
| C19 | C17 | C18 | H17 | 119.5° | 120.0° |
| C19 | C17 | C18 | H181 | 67.2° | 173.9° |
| C19 | C17 | C18 | H182 | 58.1° | 53.9° |
| C19 | C17 | C18 | H183 | 176.7° | 66.1° |
| H191 | C19 | H192 | H193 | 109.5° | 120.0° |
| H191 | C19 | C17 | C18 | 177.4° | 60.0° |
| H191 | C19 | C17 | H17 | 63.8° | 179.9° |
| H192 | C19 | C17 | C18 | 57.4° | 60.0° |
| H192 | C19 | C17 | H17 | 61.4° | 60.0° |
| H193 | C19 | C17 | C18 | 67.9° | 180.0° |
| H193 | C19 | C17 | H17 | 173.3° | 60.0° |
| O21 | C20 | N22 | H22 | 177.8° | 180.0° |
| C27 | N26 | C25 | S32 | 142.2° | 180.0° |
| N26 | C27 | C28 | H271 | 125.3° | 120.0° |
| N26 | C27 | C28 | H272 | 125.3° | 120.0° |
| N26 | C27 | H271 | H272 | 120.6° | 120.1° |
| C27 | N26 | S32 | C35 | 41.1° | 90.0° |
| C27 | N26 | C25 | C23 | 106.8° | 85.1° |
| C27 | N26 | C25 | H251 | 127.9° | 34.9° |
| C27 | N26 | C25 | H252 | 18.4° | 154.9° |
| N26 | C27 | C28 | C29 | 115.3° | 174.7° |
| N26 | C27 | C28 | H281 | 119.4° | 65.3° |
| N26 | C27 | C28 | H282 | 10.0° | 54.7° |
| C27 | N26 | S32 | O33 | 160.2° | 157.4° |
| C27 | N26 | S32 | O34 | 81.1° | 22.6° |
| C25 | N26 | C27 | C28 | 139.5° | 85.1° |
| C25 | N26 | C27 | H271 | 14.2° | 155.0° |
| C25 | N26 | C27 | H272 | 95.3° | 34.9° |
| C25 | N26 | S32 | C35 | 94.8° | 90.0° |
| N26 | C25 | C23 | O24 | 174.3° | 65.4° |
| N26 | C25 | C23 | H251 | 125.3° | 120.0° |
| N26 | C25 | C23 | H252 | 125.3° | 120.0° |
| N26 | C25 | C23 | H23 | 54.3° | 54.7° |
| N26 | C25 | H251 | H252 | 116.9° | 120.0° |
| C25 | N26 | S32 | O33 | 24.3° | 22.6° |
| C25 | N26 | S32 | O34 | 143.0° | 157.4° |
| S32 | N26 | C27 | C28 | 72.8° | 95.0° |
| S32 | N26 | C27 | H271 | 161.9° | 25.0° |
| S32 | N26 | C27 | H272 | 52.5° | 145.0° |
| N26 | S32 | C35 | O33 | 119.7° | 112.6° |
| N26 | S32 | C35 | O34 | 121.3° | 112.6° |
| N26 | S32 | C35 | C36 | 87.6° | 90.0° |
| N26 | S32 | C35 | C40 | 93.0° | 90.3° |
| S32 | N26 | C25 | C23 | 111.0° | 94.9° |
| S32 | N26 | C25 | H251 | 14.3° | 145.1° |
| S32 | N26 | C25 | H252 | 123.7° | 25.1° |
| N26 | S32 | O33 | O34 | 118.7° | 123.1° |
| C28 | C27 | H271 | H272 | 120.6° | 119.9° |
| C27 | C28 | C29 | C30 | 43.9° | 175.0° |
| C27 | C28 | C29 | C31 | 164.2° | 65.0° |
| C27 | C28 | C29 | H281 | 125.2° | 120.0° |
| C27 | C28 | C29 | H282 | 125.2° | 120.0° |
| C27 | C28 | H281 | H282 | 116.0° | 120.0° |
| C27 | C28 | C29 | H29 | 74.5° | 55.0° |
| H271 | C27 | C28 | C29 | 10.0° | 54.7° |
| H271 | C27 | C28 | H281 | 115.3° | 174.7° |
| H271 | C27 | C28 | H282 | 135.2° | 65.3° |
| H272 | C27 | C28 | C29 | 119.4° | 65.3° |
| H272 | C27 | C28 | H281 | 5.8° | 54.8° |
| H272 | C27 | C28 | H282 | 115.3° | 174.7° |
| C29 | C30 | H301 | H302 | 124.0° | 120.0° |
| C29 | C30 | H301 | H303 | 118.0° | 120.0° |
| C29 | C30 | H302 | H303 | 125.3° | 120.0° |
| C30 | C29 | C31 | C28 | 121.6° | 120.0° |
| C30 | C29 | C31 | H29 | 118.4° | 120.0° |
| C30 | C29 | C31 | H311 | 54.7° | 180.0° |
| C30 | C29 | C31 | H312 | 180.0° | 60.0° |
| C30 | C29 | C31 | H313 | 54.7° | 60.0° |
| C30 | C29 | C28 | H29 | 118.4° | 120.0° |
| C30 | C29 | C28 | H281 | 169.1° | 65.0° |
| C30 | C29 | C28 | H282 | 81.4° | 55.0° |
| H301 | C30 | H302 | H303 | 109.5° | 120.0° |
| H301 | C30 | C29 | C31 | 54.8° | 60.0° |
| H301 | C30 | C29 | C28 | 173.6° | 180.0° |
| H301 | C30 | C29 | H29 | 66.5° | 60.0° |
| H302 | C30 | C29 | C31 | 180.0° | 180.0° |
| H302 | C30 | C29 | C28 | 61.2° | 60.0° |
| H302 | C30 | C29 | H29 | 58.8° | 60.0° |
| H303 | C30 | C29 | C31 | 54.7° | 60.0° |
| H303 | C30 | C29 | C28 | 64.1° | 60.0° |
| H303 | C30 | C29 | H29 | 176.0° | 180.0° |
| C29 | C31 | H311 | H312 | 124.0° | 120.0° |
| C29 | C31 | H311 | H313 | 118.0° | 120.0° |
| C29 | C31 | H312 | H313 | 125.2° | 119.9° |
| C31 | C29 | C28 | H29 | 121.2° | 120.0° |
| C31 | C29 | C28 | H281 | 70.5° | 55.0° |
| C31 | C29 | C28 | H282 | 39.0° | 175.0° |
| H311 | C31 | H312 | H313 | 109.5° | 120.1° |
| H311 | C31 | C29 | C28 | 66.8° | 60.0° |
| H311 | C31 | C29 | H29 | 173.1° | 60.0° |
| H312 | C31 | C29 | C28 | 58.4° | 180.0° |
| H312 | C31 | C29 | H29 | 61.6° | 60.0° |
| H313 | C31 | C29 | C28 | 176.3° | 60.1° |
| H313 | C31 | C29 | H29 | 63.7° | 180.0° |
| S32 | C35 | C36 | C40 | 179.5° | 179.8° |
| C35 | S32 | O33 | O34 | 120.0° | 123.1° |
| S32 | C35 | C36 | C37 | 180.0° | 180.0° |
| S32 | C35 | C36 | H36 | 0.0° | 0.0° |
| S32 | C35 | C40 | C39 | 179.9° | 179.8° |
| S32 | C35 | C40 | H40 | 0.1° | 0.2° |
| C36 | C35 | S32 | O33 | 32.2° | 22.6° |
| C36 | C35 | S32 | O34 | 151.1° | 157.4° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.5° | 0.0° |
| C35 | C36 | C37 | H37 | 179.6° | 179.9° |
| C36 | C35 | C40 | C39 | 0.4° | 0.4° |
| C36 | C35 | C40 | H40 | 179.6° | 179.9° |
| C40 | C35 | S32 | O33 | 147.3° | 157.1° |
| C40 | C35 | S32 | O34 | 28.3° | 22.4° |
| C40 | C35 | C36 | C37 | 0.5° | 0.2° |
| C40 | C35 | C36 | H36 | 179.5° | 179.8° |
| C35 | C40 | C39 | C38 | 0.2° | 0.4° |
| C35 | C40 | C39 | H40 | 180.0° | 179.6° |
| C35 | C40 | C39 | H39 | 179.8° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O9 | 175.8° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | O9 | 4.2° | 0.2° |
| C17 | C18 | H181 | H182 | 125.1° | 120.0° |
| C17 | C18 | H181 | H183 | 117.5° | 120.0° |
| C17 | C18 | H182 | H183 | 125.3° | 120.0° |
| H17 | C17 | C18 | H181 | 173.3° | 53.9° |
| H17 | C17 | C18 | H182 | 61.5° | 66.1° |
| H17 | C17 | C18 | H183 | 63.8° | 173.9° |
| H181 | C18 | H182 | H183 | 109.5° | 120.0° |
| O24 | C23 | C25 | H23 | 120.0° | 120.0° |
| O24 | C23 | C25 | H251 | 60.5° | 54.6° |
| O24 | C23 | C25 | H252 | 49.0° | 174.6° |
| C25 | C23 | O24 | H24 | 57.7° | 60.0° |
| C23 | C25 | H251 | H252 | 116.8° | 120.0° |
| H23 | C23 | O24 | H24 | 61.4° | 180.0° |
| H23 | C23 | C25 | H251 | 179.5° | 174.6° |
| H23 | C23 | C25 | H252 | 71.0° | 65.4° |
| C29 | C28 | H281 | H282 | 116.0° | 120.0° |
| H281 | C28 | C29 | H29 | 50.7° | 175.0° |
| H282 | C28 | C29 | H29 | 160.2° | 65.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.3° | 0.0° |
| C36 | C37 | C38 | H38 | 179.7° | 179.9° |
| H36 | C36 | C37 | C38 | 179.5° | 180.0° |
| H36 | C36 | C37 | H37 | 0.4° | 0.0° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.2° | 0.2° |
| C37 | C38 | C39 | H39 | 179.8° | 180.0° |
| H37 | C37 | C38 | C39 | 179.7° | 180.0° |
| H37 | C37 | C38 | H38 | 0.3° | 0.0° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | H40 | 179.7° | 180.0° |
| H38 | C38 | C39 | C40 | 179.8° | 179.9° |
| H38 | C38 | C39 | H39 | 0.2° | 0.0° |
| H39 | C39 | C40 | H40 | 0.3° | 0.1° |
