HBH
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 | 1.47Å | 1.47Å | |
| C1 | C23 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| 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 | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O9 | sing | 1.43Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | O14 | doub | 1.21Å | 1.25Å | |
| C13 | N15 | sing | 1.36Å | 1.33Å | |
| C16 | C20 | sing | 1.51Å | 1.50Å | |
| C16 | N15 | sing | 1.48Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| C20 | O21 | doub | 1.21Å | 1.24Å | |
| C20 | N22 | sing | 1.35Å | 1.32Å | |
| N26 | C27 | sing | 1.46Å | 1.47Å | |
| N26 | C25 | sing | 1.46Å | 1.47Å | |
| N26 | S32 | sing | 1.66Å | 1.64Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| 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 | 1.11Å | |
| C31 | C29 | sing | 1.53Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H313 | sing | 1.09Å | 1.11Å | |
| C35 | S32 | sing | 1.76Å | 1.65Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | 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 | 1.37Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | N19 | sing | 1.35Å | 1.31Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| N19 | H192 | sing | 0.97Å | 1.02Å | |
| N22 | H22 | sing | 0.97Å | 1.02Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| 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 | 1.11Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.11Å | |
| 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 | 1.39Å | 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 | 108.9° | 109.3° |
| C2 | C1 | C23 | 110.4° | 109.5° |
| C2 | C1 | H1 | 110.1° | 109.6° |
| C1 | C2 | C3 | 112.6° | 109.1° |
| C1 | C2 | H21 | 111.1° | 109.6° |
| C1 | C2 | H22A | 111.1° | 109.5° |
| N22 | C1 | C23 | 111.9° | 109.5° |
| N22 | C1 | H1 | 108.5° | 109.5° |
| C1 | N22 | C20 | 123.4° | 120.3° |
| C1 | N22 | H22 | 123.9° | 119.8° |
| C23 | C1 | H1 | 107.0° | 109.5° |
| C1 | C23 | O24 | 109.8° | 109.5° |
| C1 | C23 | C25 | 111.0° | 109.5° |
| C1 | C23 | H23 | 108.1° | 109.5° |
| C3 | C2 | H21 | 111.1° | 109.5° |
| C3 | C2 | H22A | 111.1° | 109.5° |
| C2 | C3 | C8 | 121.0° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| H21 | C2 | H22A | 99.2° | 109.6° |
| C8 | C3 | C4 | 118.4° | 120.1° |
| C3 | C8 | C7 | 120.9° | 120.1° |
| C3 | C8 | H8 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.1° |
| C3 | C4 | H4 | 119.6° | 119.9° |
| C8 | C7 | C6 | 119.5° | 119.9° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | H8 | 119.2° | 119.9° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | O9 | 120.0° | 120.0° |
| C11 | C10 | O9 | 111.3° | 109.5° |
| C11 | C10 | H101 | 111.6° | 109.4° |
| C11 | C10 | H102 | 111.5° | 109.5° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C10 | C11 | H111 | 111.5° | 109.5° |
| C10 | C11 | H112 | 111.5° | 109.5° |
| O9 | C10 | H101 | 111.5° | 109.5° |
| O9 | C10 | H102 | 111.5° | 109.4° |
| C10 | O9 | C6 | 109.4° | 106.7° |
| H101 | C10 | H102 | 98.8° | 109.5° |
| C12 | C11 | H111 | 111.5° | 109.4° |
| C12 | C11 | H112 | 111.5° | 109.5° |
| C11 | C12 | C13 | 113.3° | 109.5° |
| C11 | C12 | H121 | 110.8° | 109.5° |
| C11 | C12 | H122 | 110.8° | 109.5° |
| H111 | C11 | H112 | 98.9° | 109.4° |
| C13 | C12 | H121 | 110.8° | 109.5° |
| C13 | C12 | H122 | 110.8° | 109.5° |
| C12 | C13 | O14 | 121.3° | 120.6° |
| C12 | C13 | N15 | 116.4° | 118.9° |
| H121 | C12 | H122 | 99.5° | 109.5° |
| O14 | C13 | N15 | 122.2° | 120.5° |
| C13 | N15 | C16 | 121.9° | 116.0° |
| C13 | N15 | H15 | 113.8° | 122.0° |
| C20 | C16 | N15 | 114.1° | 108.8° |
| C20 | C16 | C17 | 110.0° | 109.7° |
| C20 | C16 | H16 | 105.5° | 109.6° |
| C16 | C20 | O21 | 121.6° | 120.0° |
| C16 | C20 | N22 | 114.8° | 120.0° |
| N15 | C16 | C17 | 108.1° | 109.6° |
| N15 | C16 | H16 | 107.5° | 109.6° |
| C16 | N15 | H15 | 124.3° | 122.0° |
| C17 | C16 | H16 | 111.7° | 109.5° |
| C16 | C17 | C18 | 111.5° | 109.5° |
| C16 | C17 | H171 | 111.4° | 109.4° |
| C16 | C17 | H172 | 111.5° | 109.5° |
| O21 | C20 | N22 | 123.5° | 119.9° |
| C20 | N22 | H22 | 112.7° | 119.8° |
| C27 | N26 | C25 | 104.8° | 120.0° |
| C27 | N26 | S32 | 120.6° | 120.0° |
| N26 | C27 | C28 | 103.2° | 109.4° |
| N26 | C27 | H271 | 114.6° | 109.5° |
| N26 | C27 | H272 | 114.5° | 109.4° |
| C25 | N26 | S32 | 131.0° | 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 | 110.4° | 107.4° |
| N26 | S32 | O33 | 108.5° | 105.8° |
| N26 | S32 | O34 | 109.3° | 105.8° |
| C28 | C27 | H271 | 114.6° | 109.5° |
| C28 | C27 | H272 | 114.6° | 109.5° |
| C27 | C28 | C29 | 114.4° | 109.4° |
| C27 | C28 | H281 | 110.4° | 109.5° |
| C27 | C28 | H282 | 110.4° | 109.5° |
| H271 | C27 | H272 | 95.9° | 109.5° |
| C29 | C30 | H301 | 111.7° | 109.5° |
| C29 | C30 | H302 | 110.8° | 109.5° |
| C29 | C30 | H303 | 111.7° | 109.4° |
| C30 | C29 | C31 | 110.8° | 109.5° |
| C30 | C29 | C28 | 109.6° | 109.5° |
| C30 | C29 | H29 | 108.6° | 109.5° |
| H301 | C30 | H302 | 111.7° | 109.5° |
| H301 | C30 | H303 | 98.7° | 109.5° |
| H302 | C30 | H303 | 111.7° | 109.5° |
| C29 | C31 | H311 | 111.7° | 109.4° |
| C29 | C31 | H312 | 110.8° | 109.5° |
| C29 | C31 | H313 | 111.7° | 109.5° |
| C31 | C29 | C28 | 110.0° | 109.5° |
| C31 | C29 | H29 | 108.2° | 109.4° |
| H311 | C31 | H312 | 111.7° | 109.5° |
| H311 | C31 | H313 | 98.7° | 109.5° |
| H312 | C31 | H313 | 111.7° | 109.5° |
| S32 | C35 | C36 | 120.0° | 120.0° |
| S32 | C35 | C40 | 120.9° | 120.0° |
| C35 | S32 | O33 | 109.0° | 105.7° |
| C35 | S32 | O34 | 110.1° | 105.8° |
| C36 | C35 | C40 | 119.1° | 120.0° |
| C35 | C36 | C37 | 120.7° | 120.0° |
| C35 | C36 | H36 | 119.6° | 120.0° |
| C35 | C40 | C39 | 120.7° | 120.0° |
| C35 | C40 | H40 | 119.7° | 120.0° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 119.2° | 119.9° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | O9 | 119.4° | 120.1° |
| C18 | C17 | H171 | 111.5° | 109.5° |
| C18 | C17 | H172 | 111.5° | 109.5° |
| C17 | C18 | O19 | 121.0° | 120.0° |
| C17 | C18 | N19 | 115.6° | 120.0° |
| H171 | C17 | H172 | 98.9° | 109.5° |
| O19 | C18 | N19 | 122.3° | 120.0° |
| C18 | N19 | H191 | 115.6° | 120.0° |
| C18 | N19 | H192 | 122.2° | 120.0° |
| H191 | N19 | H192 | 121.0° | 119.9° |
| O24 | C23 | C25 | 109.2° | 109.5° |
| O24 | C23 | H23 | 110.0° | 109.5° |
| C23 | O24 | H24 | 109.8° | 106.8° |
| C25 | C23 | H23 | 108.7° | 109.4° |
| C23 | C25 | H251 | 111.0° | 109.4° |
| C23 | C25 | H252 | 111.0° | 109.5° |
| H251 | C25 | H252 | 99.3° | 109.5° |
| C29 | C28 | H281 | 110.4° | 109.4° |
| C29 | C28 | H282 | 110.4° | 109.5° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| H281 | C28 | H282 | 99.9° | 109.5° |
| O33 | S32 | O34 | 109.6° | 125.4° |
| C37 | C36 | H36 | 119.7° | 120.0° |
| C36 | C37 | C38 | 119.8° | 120.0° |
| C36 | C37 | H37 | 120.1° | 120.0° |
| C38 | C37 | H37 | 120.1° | 120.0° |
| C37 | C38 | C39 | 120.0° | 120.0° |
| C37 | C38 | H38 | 120.0° | 120.0° |
| C39 | C38 | H38 | 120.0° | 120.0° |
| C38 | C39 | C40 | 119.7° | 120.0° |
| C38 | C39 | H39 | 120.1° | 120.0° |
| C40 | C39 | H39 | 120.2° | 120.0° |
| C39 | C40 | H40 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N22 | C23 | 122.3° | 119.9° |
| C2 | C1 | N22 | H1 | 119.9° | 120.0° |
| C2 | C1 | C23 | H1 | 119.8° | 120.2° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22A | 125.3° | 119.9° |
| C1 | C2 | H21 | H22A | 116.9° | 120.2° |
| C1 | C2 | C3 | C8 | 74.8° | 72.1° |
| C1 | C2 | C3 | C4 | 100.1° | 107.8° |
| C2 | C1 | N22 | C20 | 116.5° | 138.7° |
| C2 | C1 | N22 | H22 | 63.5° | 41.2° |
| C2 | C1 | C23 | O24 | 62.2° | 60.1° |
| C2 | C1 | C23 | C25 | 58.6° | 179.9° |
| C2 | C1 | C23 | H23 | 177.8° | 59.9° |
| N22 | C1 | C23 | H1 | 118.7° | 120.1° |
| N22 | C1 | C2 | C3 | 37.4° | 25.7° |
| N22 | C1 | C2 | H21 | 162.7° | 94.2° |
| N22 | C1 | C2 | H22A | 87.9° | 145.6° |
| C1 | N22 | C20 | C16 | 179.9° | 180.0° |
| C1 | N22 | C20 | O21 | 4.1° | 0.0° |
| C1 | N22 | C20 | H22 | 180.0° | 180.0° |
| N22 | C1 | C23 | O24 | 59.3° | 179.9° |
| N22 | C1 | C23 | C25 | 179.9° | 60.1° |
| N22 | C1 | C23 | H23 | 60.7° | 59.8° |
| C23 | C1 | C2 | C3 | 160.6° | 145.6° |
| C23 | C1 | C2 | H21 | 74.1° | 25.7° |
| C23 | C1 | C2 | H22A | 35.4° | 94.5° |
| C23 | C1 | N22 | C20 | 121.2° | 101.4° |
| C1 | C23 | C25 | N26 | 62.8° | 174.8° |
| C23 | C1 | N22 | H22 | 58.8° | 78.7° |
| C1 | C23 | O24 | C25 | 121.9° | 120.0° |
| C1 | C23 | O24 | H23 | 118.8° | 120.1° |
| C1 | C23 | C25 | H23 | 118.8° | 120.0° |
| C1 | C23 | O24 | H24 | 180.0° | 60.0° |
| C1 | C23 | C25 | H251 | 62.4° | 65.2° |
| C1 | C23 | C25 | H252 | 171.9° | 54.8° |
| H1 | C1 | C2 | C3 | 81.5° | 94.3° |
| H1 | C1 | C2 | H21 | 43.8° | 145.8° |
| H1 | C1 | C2 | H22A | 153.2° | 25.6° |
| H1 | C1 | N22 | C20 | 3.4° | 18.7° |
| H1 | C1 | N22 | H22 | 176.6° | 161.2° |
| H1 | C1 | C23 | O24 | 178.0° | 60.0° |
| H1 | C1 | C23 | C25 | 61.1° | 60.0° |
| H1 | C1 | C23 | H23 | 58.0° | 179.9° |
| C3 | C2 | H21 | H22A | 116.9° | 120.1° |
| C2 | C3 | C8 | C4 | 175.0° | 179.9° |
| C2 | C3 | C8 | C7 | 174.7° | 179.7° |
| C2 | C3 | C8 | H8 | 5.3° | 0.3° |
| C2 | C3 | C4 | C5 | 174.8° | 179.7° |
| C2 | C3 | C4 | H4 | 5.2° | 0.4° |
| H21 | C2 | C3 | C8 | 50.5° | 168.0° |
| H21 | C2 | C3 | C4 | 134.6° | 12.1° |
| H22A | C2 | C3 | C8 | 159.9° | 47.8° |
| H22A | C2 | C3 | C4 | 25.2° | 132.3° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.1° | 0.1° |
| C3 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C3 | C4 | C5 | 0.2° | 0.2° |
| C8 | C3 | C4 | H4 | 179.8° | 179.7° |
| C4 | C3 | C8 | C7 | 0.3° | 0.2° |
| C4 | C3 | C8 | H8 | 179.7° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.7° | 0.2° |
| C8 | C7 | C6 | O9 | 179.2° | 179.8° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C6 | O9 | C10 | 85.3° | 51.6° |
| C7 | C6 | C5 | C4 | 0.7° | 0.3° |
| C7 | C6 | C5 | O9 | 179.8° | 180.0° |
| C7 | C6 | C5 | H5 | 179.3° | 179.8° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H7 | C7 | C6 | C5 | 179.3° | 179.7° |
| H7 | C7 | C6 | O9 | 0.8° | 0.3° |
| C11 | C10 | O9 | H101 | 125.3° | 120.0° |
| C11 | C10 | O9 | H102 | 125.2° | 120.0° |
| C11 | C10 | H101 | H102 | 117.4° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.1° |
| C10 | C11 | H111 | H112 | 117.4° | 120.0° |
| C10 | C11 | C12 | C13 | 92.2° | 109.3° |
| C10 | C11 | C12 | H121 | 33.1° | 130.7° |
| C10 | C11 | C12 | H122 | 142.6° | 10.7° |
| C11 | C10 | O9 | C6 | 84.7° | 85.7° |
| O9 | C10 | H101 | H102 | 117.4° | 120.0° |
| O9 | C10 | C11 | C12 | 141.9° | 141.6° |
| O9 | C10 | C11 | H111 | 92.8° | 21.6° |
| O9 | C10 | C11 | H112 | 16.6° | 98.4° |
| C10 | O9 | C6 | C5 | 94.6° | 128.4° |
| H101 | C10 | C11 | C12 | 92.9° | 98.4° |
| H101 | C10 | C11 | H111 | 32.4° | 141.6° |
| H101 | C10 | C11 | H112 | 141.9° | 21.7° |
| H101 | C10 | O9 | C6 | 150.1° | 154.4° |
| H102 | C10 | C11 | C12 | 16.6° | 21.6° |
| H102 | C10 | C11 | H111 | 141.9° | 98.3° |
| H102 | C10 | C11 | H112 | 108.7° | 141.7° |
| H102 | C10 | O9 | C6 | 40.6° | 34.3° |
| C12 | C11 | H111 | H112 | 117.4° | 120.0° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 116.7° | 120.0° |
| C11 | C12 | C13 | O14 | 69.4° | 58.0° |
| C11 | C12 | C13 | N15 | 107.5° | 121.9° |
| H111 | C11 | C12 | C13 | 142.6° | 10.7° |
| H111 | C11 | C12 | H121 | 92.2° | 109.3° |
| H111 | C11 | C12 | H122 | 17.3° | 130.7° |
| H112 | C11 | C12 | C13 | 33.1° | 130.6° |
| H112 | C11 | C12 | H121 | 158.4° | 10.6° |
| H112 | C11 | C12 | H122 | 92.2° | 109.4° |
| C13 | C12 | H121 | H122 | 116.7° | 120.0° |
| C12 | C13 | O14 | N15 | 176.7° | 179.9° |
| C12 | C13 | N15 | C16 | 176.6° | 179.8° |
| C12 | C13 | N15 | H15 | 3.4° | 0.2° |
| H121 | C12 | C13 | O14 | 165.3° | 62.0° |
| H121 | C12 | C13 | N15 | 17.8° | 118.1° |
| H122 | C12 | C13 | O14 | 55.9° | 178.0° |
| H122 | C12 | C13 | N15 | 127.2° | 1.9° |
| O14 | C13 | N15 | C16 | 6.5° | 0.1° |
| O14 | C13 | N15 | H15 | 173.5° | 179.8° |
| C13 | N15 | C16 | C20 | 122.8° | 130.6° |
| C13 | N15 | C16 | H15 | 180.0° | 179.9° |
| C13 | N15 | C16 | C17 | 114.5° | 109.4° |
| C13 | N15 | C16 | H16 | 6.2° | 10.8° |
| C20 | C16 | N15 | C17 | 122.8° | 120.0° |
| C20 | C16 | N15 | H16 | 116.5° | 119.8° |
| C20 | C16 | C17 | H16 | 116.8° | 120.4° |
| C16 | C20 | O21 | N22 | 175.7° | 180.0° |
| C20 | C16 | N15 | H15 | 57.2° | 49.5° |
| C20 | C16 | C17 | C18 | 179.2° | 175.7° |
| C20 | C16 | C17 | H171 | 53.9° | 64.4° |
| C20 | C16 | C17 | H172 | 55.6° | 55.6° |
| C16 | C20 | N22 | H22 | 0.1° | 0.0° |
| N15 | C16 | C17 | H16 | 118.0° | 120.2° |
| N15 | C16 | C20 | O21 | 73.6° | 86.7° |
| N15 | C16 | C20 | N22 | 110.4° | 93.3° |
| N15 | C16 | C17 | C18 | 55.6° | 64.9° |
| N15 | C16 | C17 | H171 | 179.1° | 55.0° |
| N15 | C16 | C17 | H172 | 69.6° | 175.0° |
| C17 | C16 | C20 | O21 | 48.1° | 33.2° |
| C17 | C16 | C20 | N22 | 127.9° | 146.8° |
| C17 | C16 | N15 | H15 | 65.5° | 70.5° |
| C16 | C17 | C18 | H171 | 125.2° | 119.9° |
| C16 | C17 | C18 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H172 | 117.3° | 120.0° |
| C16 | C17 | C18 | O19 | 80.3° | 0.0° |
| C16 | C17 | C18 | N19 | 87.7° | 180.0° |
| H16 | C16 | C20 | O21 | 168.7° | 153.5° |
| H16 | C16 | C20 | N22 | 7.3° | 26.5° |
| H16 | C16 | N15 | H15 | 173.8° | 169.3° |
| H16 | C16 | C17 | C18 | 62.4° | 55.3° |
| H16 | C16 | C17 | H171 | 62.9° | 175.3° |
| H16 | C16 | C17 | H172 | 172.3° | 64.8° |
| O21 | C20 | N22 | H22 | 175.9° | 179.9° |
| C27 | N26 | C25 | S32 | 158.2° | 180.0° |
| N26 | C27 | C28 | H271 | 125.3° | 120.0° |
| N26 | C27 | C28 | H272 | 125.2° | 120.0° |
| N26 | C27 | H271 | H272 | 120.4° | 120.0° |
| C27 | N26 | S32 | C35 | 62.6° | 90.0° |
| C27 | N26 | C25 | C23 | 92.7° | 85.2° |
| C27 | N26 | C25 | H251 | 142.0° | 34.8° |
| C27 | N26 | C25 | H252 | 32.6° | 154.7° |
| N26 | C27 | C28 | C29 | 169.6° | 174.7° |
| N26 | C27 | C28 | H281 | 65.2° | 65.4° |
| N26 | C27 | C28 | H282 | 44.3° | 54.7° |
| C27 | N26 | S32 | O33 | 178.0° | 157.4° |
| C27 | N26 | S32 | O34 | 58.5° | 22.6° |
| C25 | N26 | C27 | C28 | 107.5° | 85.0° |
| C25 | N26 | C27 | H271 | 17.7° | 154.9° |
| C25 | N26 | C27 | H272 | 127.2° | 34.9° |
| C25 | N26 | S32 | C35 | 92.7° | 89.9° |
| N26 | C25 | C23 | O24 | 176.0° | 65.2° |
| N26 | C25 | C23 | H251 | 125.3° | 120.0° |
| N26 | C25 | C23 | H252 | 125.3° | 120.0° |
| N26 | C25 | C23 | H23 | 56.0° | 54.8° |
| N26 | C25 | H251 | H252 | 116.8° | 120.0° |
| C25 | N26 | S32 | O33 | 26.6° | 22.6° |
| C25 | N26 | S32 | O34 | 146.1° | 157.4° |
| S32 | N26 | C27 | C28 | 91.4° | 95.0° |
| S32 | N26 | C27 | H271 | 143.3° | 25.0° |
| S32 | N26 | C27 | H272 | 33.8° | 145.0° |
| N26 | S32 | C35 | O33 | 119.1° | 112.6° |
| N26 | S32 | C35 | O34 | 120.7° | 112.6° |
| N26 | S32 | C35 | C36 | 77.2° | 90.0° |
| N26 | S32 | C35 | C40 | 103.1° | 90.3° |
| S32 | N26 | C25 | C23 | 109.1° | 94.7° |
| S32 | N26 | C25 | H251 | 16.2° | 145.3° |
| S32 | N26 | C25 | H252 | 125.6° | 25.3° |
| N26 | S32 | O33 | O34 | 119.3° | 123.1° |
| C28 | C27 | H271 | H272 | 120.5° | 120.0° |
| C27 | C28 | C29 | C30 | 173.2° | 175.0° |
| C27 | C28 | C29 | C31 | 51.1° | 65.0° |
| C27 | C28 | C29 | H281 | 125.3° | 119.9° |
| C27 | C28 | C29 | H282 | 125.2° | 120.0° |
| C27 | C28 | H281 | H282 | 116.2° | 120.0° |
| C27 | C28 | C29 | H29 | 67.7° | 55.0° |
| H271 | C27 | C28 | C29 | 44.3° | 54.7° |
| H271 | C27 | C28 | H281 | 169.6° | 174.6° |
| H271 | C27 | C28 | H282 | 81.0° | 65.3° |
| H272 | C27 | C28 | C29 | 65.2° | 65.4° |
| H272 | C27 | C28 | H281 | 60.1° | 54.6° |
| H272 | C27 | C28 | H282 | 169.6° | 174.6° |
| C29 | C30 | H301 | H302 | 124.8° | 120.1° |
| C29 | C30 | H301 | H303 | 117.6° | 119.9° |
| C29 | C30 | H302 | H303 | 125.2° | 120.0° |
| C30 | C29 | C31 | C28 | 121.4° | 120.0° |
| C30 | C29 | C31 | H29 | 119.0° | 120.0° |
| C30 | C29 | C31 | H311 | 54.8° | 60.0° |
| C30 | C29 | C31 | H312 | 180.0° | 180.0° |
| C30 | C29 | C31 | H313 | 54.7° | 60.0° |
| C30 | C29 | C28 | H29 | 119.1° | 120.0° |
| C30 | C29 | C28 | H281 | 48.0° | 65.1° |
| C30 | C29 | C28 | H282 | 61.5° | 55.0° |
| H301 | C30 | H302 | H303 | 109.5° | 120.0° |
| H301 | C30 | C29 | C31 | 54.7° | 59.9° |
| H301 | C30 | C29 | C28 | 176.3° | 180.0° |
| H301 | C30 | C29 | H29 | 64.1° | 60.0° |
| H302 | C30 | C29 | C31 | 180.0° | 180.0° |
| H302 | C30 | C29 | C28 | 58.4° | 60.0° |
| H302 | C30 | C29 | H29 | 61.2° | 60.0° |
| H303 | C30 | C29 | C31 | 54.8° | 60.0° |
| H303 | C30 | C29 | C28 | 66.9° | 60.1° |
| H303 | C30 | C29 | H29 | 173.5° | 180.0° |
| C29 | C31 | H311 | H312 | 124.8° | 120.0° |
| C29 | C31 | H311 | H313 | 117.6° | 120.0° |
| C29 | C31 | H312 | H313 | 125.3° | 120.1° |
| C31 | C29 | C28 | H29 | 118.8° | 120.0° |
| C31 | C29 | C28 | H281 | 74.2° | 55.0° |
| C31 | C29 | C28 | H282 | 176.3° | 175.0° |
| H311 | C31 | H312 | H313 | 109.5° | 120.0° |
| H311 | C31 | C29 | C28 | 66.6° | 60.0° |
| H311 | C31 | C29 | H29 | 173.8° | NaN° |
| H312 | C31 | C29 | C28 | 58.6° | 59.9° |
| H312 | C31 | C29 | H29 | 61.0° | 60.0° |
| H313 | C31 | C29 | C28 | 176.1° | 180.0° |
| H313 | C31 | C29 | H29 | 64.3° | 60.0° |
| S32 | C35 | C36 | C40 | 179.7° | 179.7° |
| C35 | S32 | O33 | O34 | 120.5° | 123.1° |
| S32 | C35 | C36 | C37 | 179.8° | 180.0° |
| S32 | C35 | C36 | H36 | 0.2° | 0.1° |
| S32 | C35 | C40 | C39 | 179.7° | 179.8° |
| S32 | C35 | C40 | H40 | 0.3° | 0.2° |
| C36 | C35 | S32 | O33 | 41.9° | 22.6° |
| C36 | C35 | S32 | O34 | 162.1° | 157.4° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.2° | 0.0° |
| C35 | C36 | C37 | H37 | 179.8° | 179.9° |
| C36 | C35 | C40 | C39 | 0.0° | 0.5° |
| C36 | C35 | C40 | H40 | 180.0° | 179.9° |
| C40 | C35 | S32 | O33 | 137.8° | 157.1° |
| C40 | C35 | S32 | O34 | 17.6° | 22.3° |
| C40 | C35 | C36 | C37 | 0.1° | 0.3° |
| C40 | C35 | C36 | H36 | 180.0° | 179.8° |
| C35 | C40 | C39 | C38 | 0.0° | 0.4° |
| C35 | C40 | C39 | H40 | 180.0° | 179.6° |
| C35 | C40 | C39 | H39 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O9 | 179.1° | 179.7° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| H5 | C5 | C6 | O9 | 0.9° | 0.2° |
| C18 | C17 | H171 | H172 | 117.4° | 120.1° |
| C17 | C18 | O19 | N19 | 167.2° | 180.0° |
| C17 | C18 | N19 | H191 | 180.0° | 0.0° |
| C17 | C18 | N19 | H192 | 12.2° | 179.9° |
| H171 | C17 | C18 | O19 | 44.9° | 120.0° |
| H171 | C17 | C18 | N19 | 147.1° | 60.1° |
| H172 | C17 | C18 | O19 | 154.4° | 120.0° |
| H172 | C17 | C18 | N19 | 37.6° | 60.0° |
| O19 | C18 | N19 | H191 | 12.2° | 180.0° |
| O19 | C18 | N19 | H192 | 180.0° | 0.0° |
| C18 | N19 | H191 | H192 | 168.0° | 179.9° |
| O24 | C23 | C25 | H23 | 120.0° | 120.0° |
| O24 | C23 | C25 | H251 | 58.7° | 54.8° |
| O24 | C23 | C25 | H252 | 50.7° | 174.8° |
| C25 | C23 | O24 | H24 | 58.1° | 60.0° |
| C23 | C25 | H251 | H252 | 116.8° | 120.0° |
| H23 | C23 | O24 | H24 | 61.2° | 179.9° |
| H23 | C23 | C25 | H251 | 178.7° | 174.8° |
| H23 | C23 | C25 | H252 | 69.3° | 65.2° |
| C29 | C28 | H281 | H282 | 116.3° | 120.0° |
| H281 | C28 | C29 | H29 | 167.0° | 174.9° |
| H282 | C28 | C29 | H29 | 57.5° | 65.0° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.2° | 0.1° |
| C36 | C37 | C38 | H38 | 179.8° | 180.0° |
| H36 | C36 | C37 | C38 | 179.8° | 179.9° |
| H36 | C36 | C37 | H37 | 0.2° | 0.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.1° | 0.1° |
| C37 | C38 | C39 | H39 | 179.9° | 180.0° |
| H37 | C37 | C38 | C39 | 179.8° | 180.0° |
| H37 | C37 | C38 | H38 | 0.2° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | H40 | 180.0° | 180.0° |
| H38 | C38 | C39 | C40 | 179.9° | 179.8° |
| H38 | C38 | C39 | H39 | 0.1° | 0.1° |
| H39 | C39 | C40 | H40 | 0.0° | 0.1° |
