I3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C48 | N49 | sing | 1.47Å | 1.46Å | |
| C47 | O46 | sing | 1.43Å | 1.41Å | |
| O46 | C45 | sing | 1.43Å | 1.41Å | |
| C45 | C44 | sing | 1.53Å | 1.55Å | |
| C44 | N43 | sing | 1.47Å | 1.47Å | |
| N43 | C02 | sing | 1.35Å | 1.48Å | |
| C04 | C05 | sing | 1.53Å | 1.56Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | N06 | sing | 1.49Å | 1.49Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| N06 | C07 | sing | 1.36Å | 1.47Å | |
| C03 | N31 | sing | 1.48Å | 1.46Å | |
| C07 | C08 | sing | 1.48Å | 1.53Å | |
| C07 | O30 | doub | 1.22Å | 1.18Å | |
| C08 | C09 | doub | 1.34Å | 1.33Å | |
| N31 | C32 | sing | 1.36Å | 1.46Å | |
| O29 | C10 | doub | 1.22Å | 1.19Å | |
| C09 | C10 | sing | 1.47Å | 1.53Å | |
| C10 | N11 | sing | 1.34Å | 1.46Å | |
| O42 | C32 | doub | 1.21Å | 1.19Å | |
| C32 | C33 | sing | 1.51Å | 1.54Å | |
| N11 | C16 | sing | 1.46Å | 1.51Å | |
| N11 | C12 | sing | 1.48Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.52Å | 1.47Å | |
| C13 | C14 | sing | 1.52Å | 1.46Å | |
| C13 | C17 | sing | 1.51Å | 1.60Å | |
| C36 | C35 | sing | 1.51Å | 1.54Å | |
| C36 | N37 | sing | 1.48Å | 1.48Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C41 | sing | 1.38Å | 1.37Å | Aromatic |
| O28 | C17 | doub | 1.21Å | 1.21Å | |
| C17 | N18 | sing | 1.36Å | 1.47Å | |
| O27 | C26 | doub | 1.21Å | 1.18Å | |
| C35 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.37Å | Aromatic |
| N37 | C26 | sing | 1.37Å | 1.45Å | |
| C26 | C19 | sing | 1.51Å | 1.51Å | |
| N18 | C19 | sing | 1.48Å | 1.47Å | |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | doub | 1.34Å | 1.39Å | Aromatic |
| C21 | O25 | sing | 1.34Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.39Å | Aromatic |
| O25 | C24 | sing | 1.34Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å | |
| N37 | H371 | sing | 0.97Å | 1.00Å | |
| N43 | H431 | sing | 0.97Å | 1.00Å | |
| N49 | H492 | sing | 1.01Å | 1.00Å | |
| N49 | H491 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C48 | N49 | 111.1° | 109.5° |
| C48 | C47 | O46 | 108.7° | 109.5° |
| C48 | C47 | H471 | 109.7° | 109.5° |
| C48 | C47 | H472 | 109.7° | 109.5° |
| C47 | C48 | H481 | 109.0° | 109.5° |
| C47 | C48 | H482 | 109.1° | 109.4° |
| N49 | C48 | H481 | 109.1° | 109.5° |
| N49 | C48 | H482 | 109.1° | 109.4° |
| C48 | N49 | H492 | 109.5° | 111.0° |
| C48 | N49 | H491 | 109.5° | 111.1° |
| C47 | O46 | C45 | 113.7° | 114.0° |
| O46 | C47 | H471 | 109.6° | 109.5° |
| O46 | C47 | H472 | 109.6° | 109.5° |
| O46 | C45 | C44 | 109.0° | 109.5° |
| O46 | C45 | H452 | 109.6° | 109.5° |
| O46 | C45 | H451 | 109.6° | 109.4° |
| C45 | C44 | N43 | 109.0° | 109.5° |
| C45 | C44 | H441 | 109.6° | 109.4° |
| C45 | C44 | H442 | 109.6° | 109.4° |
| C44 | C45 | H452 | 109.6° | 109.5° |
| C44 | C45 | H451 | 109.6° | 109.4° |
| C44 | N43 | C02 | 119.8° | 120.0° |
| N43 | C44 | H441 | 109.6° | 109.5° |
| N43 | C44 | H442 | 109.6° | 109.5° |
| C44 | N43 | H431 | 120.1° | 120.0° |
| N43 | C02 | C03 | 115.9° | 120.0° |
| N43 | C02 | O01 | 122.0° | 120.0° |
| C02 | N43 | H431 | 120.1° | 120.0° |
| C05 | C04 | C03 | 114.0° | 110.0° |
| C04 | C05 | N06 | 107.3° | 108.5° |
| C05 | C04 | H042 | 108.3° | 109.4° |
| C05 | C04 | H041 | 108.3° | 109.4° |
| C04 | C05 | H052 | 110.0° | 109.6° |
| C04 | C05 | H051 | 110.0° | 109.6° |
| C04 | C03 | C02 | 112.0° | 109.6° |
| C04 | C03 | N31 | 107.4° | 108.5° |
| C04 | C03 | H031 | 109.1° | 109.6° |
| C03 | C04 | H042 | 108.3° | 109.4° |
| C03 | C04 | H041 | 108.3° | 109.4° |
| C05 | N06 | C07 | 120.2° | 114.8° |
| N06 | C05 | H052 | 110.0° | 109.7° |
| N06 | C05 | H051 | 110.0° | 109.6° |
| C05 | N06 | H061 | 119.9° | 122.6° |
| C03 | C02 | O01 | 122.1° | 120.0° |
| C02 | C03 | N31 | 109.4° | 109.6° |
| C02 | C03 | H031 | 109.1° | 109.6° |
| N06 | C07 | C08 | 115.4° | 120.6° |
| N06 | C07 | O30 | 123.7° | 119.7° |
| C07 | N06 | H061 | 119.9° | 122.6° |
| C03 | N31 | C32 | 119.5° | 115.8° |
| N31 | C03 | H031 | 109.9° | 109.8° |
| C03 | N31 | H311 | 120.3° | 122.1° |
| C08 | C07 | O30 | 120.9° | 119.7° |
| C07 | C08 | C09 | 116.6° | 118.3° |
| C07 | C08 | H081 | 121.7° | 120.5° |
| C08 | C09 | C10 | 115.9° | 123.4° |
| C09 | C08 | H081 | 121.7° | 121.1° |
| C08 | C09 | H091 | 122.0° | 117.8° |
| N31 | C32 | O42 | 121.7° | 120.1° |
| N31 | C32 | C33 | 115.8° | 119.8° |
| C32 | N31 | H311 | 120.2° | 122.1° |
| O29 | C10 | C09 | 119.9° | 119.4° |
| O29 | C10 | N11 | 123.0° | 119.4° |
| C09 | C10 | N11 | 117.2° | 121.2° |
| C10 | C09 | H091 | 122.1° | 118.7° |
| C10 | N11 | C16 | 119.4° | 121.9° |
| C10 | N11 | C12 | 126.1° | 118.8° |
| O42 | C32 | C33 | 122.5° | 120.1° |
| C32 | C33 | C34 | 110.2° | 109.2° |
| C32 | C33 | H331 | 109.3° | 109.5° |
| C32 | C33 | H332 | 109.3° | 109.5° |
| C16 | N11 | C12 | 114.4° | 119.2° |
| N11 | C16 | C15 | 108.8° | 107.1° |
| N11 | C16 | H162 | 109.6° | 110.0° |
| N11 | C16 | H161 | 109.6° | 109.9° |
| N11 | C12 | C13 | 110.4° | 109.1° |
| N11 | C12 | H122 | 109.2° | 109.5° |
| N11 | C12 | H121 | 109.2° | 109.5° |
| C16 | C15 | C14 | 115.2° | 110.8° |
| C16 | C15 | H151 | 108.0° | 109.2° |
| C16 | C15 | H152 | 108.0° | 109.2° |
| C15 | C16 | H162 | 109.6° | 109.9° |
| C15 | C16 | H161 | 109.7° | 109.9° |
| C12 | C13 | C14 | 114.9° | 110.4° |
| C12 | C13 | C17 | 102.1° | 109.0° |
| C12 | C13 | H131 | 109.4° | 109.1° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C33 | C34 | C35 | 120.8° | 120.2° |
| C33 | C34 | C41 | 118.1° | 119.9° |
| C34 | C33 | H331 | 109.3° | 109.5° |
| C34 | C33 | H332 | 109.3° | 109.6° |
| C15 | C14 | C13 | 119.8° | 112.9° |
| C14 | C15 | H151 | 108.0° | 109.1° |
| C14 | C15 | H152 | 108.0° | 109.2° |
| C15 | C14 | H142 | 106.8° | 108.8° |
| C15 | C14 | H141 | 106.8° | 108.8° |
| C14 | C13 | C17 | 110.9° | 110.1° |
| C14 | C13 | H131 | 110.5° | 109.7° |
| C13 | C14 | H142 | 106.8° | 108.8° |
| C13 | C14 | H141 | 106.8° | 108.8° |
| C13 | C17 | O28 | 121.8° | 120.9° |
| C13 | C17 | N18 | 117.0° | 118.3° |
| C17 | C13 | H131 | 108.6° | 108.5° |
| C35 | C36 | N37 | 113.4° | 108.9° |
| C36 | C35 | C34 | 119.8° | 120.1° |
| C36 | C35 | C38 | 120.7° | 119.9° |
| C35 | C36 | H362 | 108.5° | 109.6° |
| C35 | C36 | H361 | 108.5° | 109.6° |
| C36 | N37 | C26 | 121.2° | 115.1° |
| N37 | C36 | H362 | 108.5° | 109.5° |
| N37 | C36 | H361 | 108.5° | 109.5° |
| C36 | N37 | H371 | 119.4° | 122.4° |
| C35 | C34 | C41 | 121.1° | 119.9° |
| C34 | C35 | C38 | 119.6° | 120.0° |
| C34 | C41 | C40 | 119.4° | 120.1° |
| C34 | C41 | H411 | 120.3° | 120.0° |
| O28 | C17 | N18 | 121.1° | 120.9° |
| C17 | N18 | C19 | 119.4° | 116.6° |
| C17 | N18 | H181 | 120.3° | 121.7° |
| O27 | C26 | N37 | 124.1° | 120.5° |
| O27 | C26 | C19 | 118.7° | 120.5° |
| C35 | C38 | C39 | 118.8° | 120.1° |
| C35 | C38 | H381 | 120.6° | 119.9° |
| C41 | C40 | C39 | 120.3° | 120.0° |
| C41 | C40 | H401 | 119.9° | 120.1° |
| C40 | C41 | H411 | 120.3° | 119.9° |
| N37 | C26 | C19 | 117.2° | 119.0° |
| C26 | N37 | H371 | 119.4° | 122.5° |
| C26 | C19 | N18 | 106.1° | 108.6° |
| C26 | C19 | C20 | 108.6° | 109.6° |
| C26 | C19 | H191 | 110.1° | 109.7° |
| N18 | C19 | C20 | 111.2° | 109.6° |
| N18 | C19 | H191 | 110.6° | 109.6° |
| C19 | N18 | H181 | 120.3° | 121.7° |
| C38 | C39 | C40 | 120.8° | 119.9° |
| C39 | C38 | H381 | 120.6° | 120.0° |
| C38 | C39 | H391 | 119.6° | 120.1° |
| C40 | C39 | H391 | 119.6° | 120.1° |
| C39 | C40 | H401 | 119.8° | 119.9° |
| C19 | C20 | C21 | 106.5° | 109.5° |
| C19 | C20 | H201 | 110.2° | 109.5° |
| C19 | C20 | H202 | 110.2° | 109.5° |
| C20 | C19 | H191 | 110.1° | 109.7° |
| C20 | C21 | C22 | 126.4° | 125.8° |
| C20 | C21 | O25 | 125.9° | 125.8° |
| C21 | C20 | H201 | 110.2° | 109.5° |
| C21 | C20 | H202 | 110.2° | 109.5° |
| C22 | C21 | O25 | 107.7° | 108.4° |
| C21 | C22 | C23 | 107.3° | 106.9° |
| C21 | C22 | H221 | 126.4° | 126.6° |
| C21 | O25 | C24 | 110.4° | 109.5° |
| C22 | C23 | C24 | 107.5° | 106.8° |
| C23 | C22 | H221 | 126.3° | 126.6° |
| C22 | C23 | H231 | 126.3° | 126.6° |
| O25 | C24 | C23 | 107.1° | 108.4° |
| O25 | C24 | H241 | 126.5° | 125.8° |
| C23 | C24 | H241 | 126.4° | 125.8° |
| C24 | C23 | H231 | 126.2° | 126.5° |
| H151 | C15 | H152 | 109.4° | 109.3° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.2° |
| H052 | C05 | H051 | 109.5° | 109.8° |
| H122 | C12 | H121 | 109.5° | 109.6° |
| H142 | C14 | H141 | 109.5° | 108.6° |
| H162 | C16 | H161 | 109.5° | 110.0° |
| H331 | C33 | H332 | 109.4° | 109.6° |
| H362 | C36 | H361 | 109.5° | 109.6° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H452 | C45 | H451 | 109.4° | 109.5° |
| H471 | C47 | H472 | 109.5° | 109.4° |
| H481 | C48 | H482 | 109.5° | 109.5° |
| H492 | N49 | H491 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C48 | N49 | H481 | 120.2° | 120.0° |
| C47 | C48 | N49 | H482 | 120.2° | 119.9° |
| C48 | C47 | O46 | H471 | 119.9° | 120.1° |
| C48 | C47 | O46 | H472 | 119.9° | 120.0° |
| C48 | C47 | O46 | C45 | 167.7° | 177.8° |
| C48 | C47 | H471 | H472 | 120.4° | 119.9° |
| C47 | C48 | H481 | H482 | 119.3° | 120.0° |
| C47 | C48 | N49 | H492 | 180.0° | 176.9° |
| C47 | C48 | N49 | H491 | 60.0° | 52.9° |
| N49 | C48 | C47 | O46 | 103.1° | 65.3° |
| N49 | C48 | C47 | H471 | 137.1° | 174.6° |
| N49 | C48 | C47 | H472 | 16.8° | 54.7° |
| N49 | C48 | H481 | H482 | 119.3° | 120.0° |
| C48 | N49 | H492 | H491 | 120.0° | 124.1° |
| C47 | O46 | C45 | C44 | 117.6° | 174.9° |
| C47 | O46 | C45 | H452 | 122.5° | 65.1° |
| C47 | O46 | C45 | H451 | 2.3° | 54.9° |
| O46 | C47 | H471 | H472 | 120.3° | 120.0° |
| O46 | C47 | C48 | H481 | 136.7° | 174.7° |
| O46 | C47 | C48 | H482 | 17.1° | 54.6° |
| O46 | C45 | C44 | H452 | 119.9° | 120.0° |
| O46 | C45 | C44 | H451 | 120.0° | 120.0° |
| O46 | C45 | C44 | N43 | 81.6° | 68.4° |
| O46 | C45 | C44 | H441 | 38.3° | 171.5° |
| O46 | C45 | C44 | H442 | 158.5° | 51.6° |
| O46 | C45 | H452 | H451 | 120.2° | 120.0° |
| C45 | O46 | C47 | H471 | 72.4° | 57.7° |
| C45 | O46 | C47 | H472 | 47.8° | 62.2° |
| C45 | C44 | N43 | H441 | 119.9° | 120.0° |
| C45 | C44 | N43 | H442 | 119.9° | 119.9° |
| C45 | C44 | N43 | C02 | 127.2° | 159.0° |
| C45 | C44 | H441 | H442 | 120.2° | 119.9° |
| C44 | C45 | H452 | H451 | 120.2° | 120.0° |
| C45 | C44 | N43 | H431 | 52.7° | 21.0° |
| C44 | N43 | C02 | H431 | 180.0° | 180.0° |
| C44 | N43 | C02 | C03 | 179.9° | 175.9° |
| C44 | N43 | C02 | O01 | 0.4° | 4.2° |
| N43 | C44 | H441 | H442 | 120.2° | 120.1° |
| N43 | C44 | C45 | H452 | 158.4° | 171.5° |
| N43 | C44 | C45 | H451 | 38.3° | 51.5° |
| N43 | C02 | C03 | C04 | 88.6° | 136.6° |
| N43 | C02 | C03 | O01 | 179.7° | 180.0° |
| N43 | C02 | C03 | N31 | 152.4° | 104.3° |
| N43 | C02 | C03 | H031 | 32.2° | 16.3° |
| C02 | N43 | C44 | H441 | 112.9° | 39.0° |
| C02 | N43 | C44 | H442 | 7.3° | 81.0° |
| C05 | C04 | C03 | H042 | 120.7° | 120.2° |
| C05 | C04 | C03 | H041 | 120.7° | 120.2° |
| C04 | C05 | N06 | H052 | 119.6° | 119.7° |
| C04 | C05 | N06 | H051 | 119.7° | 119.6° |
| C05 | C04 | C03 | C02 | 177.9° | 105.7° |
| C04 | C05 | N06 | C07 | 118.9° | 89.5° |
| C05 | C04 | C03 | N31 | 57.8° | 134.6° |
| C05 | C04 | C03 | H031 | 61.3° | 14.6° |
| C05 | C04 | H042 | H041 | 117.9° | 119.8° |
| C04 | C05 | H052 | H051 | 121.0° | 120.5° |
| C04 | C05 | N06 | H061 | 61.1° | 90.5° |
| C03 | C04 | C05 | N06 | 47.0° | 110.0° |
| C04 | C03 | C02 | N31 | 119.0° | 119.0° |
| C04 | C03 | C02 | H031 | 120.8° | 120.4° |
| C04 | C03 | C02 | O01 | 91.7° | 43.4° |
| C04 | C03 | N31 | H031 | 118.5° | 119.8° |
| C04 | C03 | N31 | C32 | 148.9° | 147.5° |
| C03 | C04 | H042 | H041 | 117.9° | 119.7° |
| C03 | C04 | C05 | H052 | 72.6° | 9.7° |
| C03 | C04 | C05 | H051 | 166.7° | 130.3° |
| C04 | C03 | N31 | H311 | 31.1° | 32.5° |
| C05 | N06 | C07 | H061 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 178.6° | 179.0° |
| C05 | N06 | C07 | O30 | 3.0° | 1.0° |
| N06 | C05 | C04 | H042 | 73.6° | 129.8° |
| N06 | C05 | C04 | H041 | 167.7° | 10.1° |
| N06 | C05 | H052 | H051 | 121.0° | 120.5° |
| C02 | C03 | N31 | H031 | 119.7° | 120.5° |
| C02 | C03 | N31 | C32 | 89.3° | 27.8° |
| C02 | C03 | C04 | H042 | 61.4° | 134.1° |
| C02 | C03 | C04 | H041 | 57.2° | 14.5° |
| C02 | C03 | N31 | H311 | 90.7° | 152.2° |
| C03 | C02 | N43 | H431 | 0.1° | 4.1° |
| O01 | C02 | C03 | N31 | 27.3° | 75.6° |
| O01 | C02 | C03 | H031 | 147.5° | 163.8° |
| O01 | C02 | N43 | H431 | 179.6° | 175.8° |
| N06 | C07 | C08 | O30 | 178.4° | 179.9° |
| N06 | C07 | C08 | C09 | 129.9° | 173.9° |
| C07 | N06 | C05 | H052 | 0.8° | 30.2° |
| C07 | N06 | C05 | H051 | 121.5° | 150.9° |
| N06 | C07 | C08 | H081 | 50.1° | 5.3° |
| C03 | N31 | C32 | H311 | 180.0° | 180.0° |
| C03 | N31 | C32 | O42 | 1.3° | 179.5° |
| C03 | N31 | C32 | C33 | 179.3° | 0.4° |
| N31 | C03 | C04 | H042 | 178.5° | 14.4° |
| N31 | C03 | C04 | H041 | 62.9° | 105.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.2° |
| C07 | C08 | C09 | C10 | 179.9° | 179.0° |
| C07 | C08 | C09 | H091 | 0.1° | 0.1° |
| C08 | C07 | N06 | H061 | 1.3° | 1.0° |
| O30 | C07 | C08 | C09 | 48.4° | 6.0° |
| O30 | C07 | C08 | H081 | 131.6° | 174.8° |
| O30 | C07 | N06 | H061 | 177.0° | 178.9° |
| C08 | C09 | C10 | O29 | 1.1° | 33.9° |
| C08 | C09 | C10 | H091 | 180.0° | 178.9° |
| C08 | C09 | C10 | N11 | 179.2° | 146.4° |
| N31 | C32 | O42 | C33 | 179.4° | 179.9° |
| N31 | C32 | C33 | C34 | 168.0° | 176.2° |
| C32 | N31 | C03 | H031 | 30.4° | 92.7° |
| N31 | C32 | C33 | H331 | 47.9° | 56.3° |
| N31 | C32 | C33 | H332 | 71.9° | 63.9° |
| O29 | C10 | C09 | N11 | 179.7° | 179.7° |
| O29 | C10 | N11 | C16 | 0.2° | 31.1° |
| O29 | C10 | N11 | C12 | 179.5° | 147.1° |
| O29 | C10 | C09 | H091 | 178.9° | 145.0° |
| C09 | C10 | N11 | C16 | 180.0° | 148.6° |
| C09 | C10 | N11 | C12 | 0.2° | 33.2° |
| C10 | C09 | C08 | H081 | 0.1° | 1.7° |
| C10 | N11 | C16 | C12 | 179.8° | 178.2° |
| C10 | N11 | C16 | C15 | 123.0° | 168.5° |
| C10 | N11 | C12 | C13 | 124.5° | 134.0° |
| N11 | C10 | C09 | H091 | 0.8° | 34.7° |
| C10 | N11 | C12 | H122 | 4.3° | 14.1° |
| C10 | N11 | C12 | H121 | 115.4° | 106.1° |
| C10 | N11 | C16 | H162 | 117.1° | 49.1° |
| C10 | N11 | C16 | H161 | 3.1° | 72.1° |
| O42 | C32 | C33 | C34 | 11.5° | 3.7° |
| O42 | C32 | C33 | H331 | 131.6° | 123.6° |
| O42 | C32 | C33 | H332 | 108.7° | 116.2° |
| O42 | C32 | N31 | H311 | 178.8° | 0.5° |
| C32 | C33 | C34 | H331 | 120.1° | 119.9° |
| C32 | C33 | C34 | H332 | 120.1° | 119.9° |
| C32 | C33 | C34 | C35 | 79.0° | 134.2° |
| C32 | C33 | C34 | C41 | 99.7° | 45.5° |
| C32 | C33 | H331 | H332 | 119.6° | 120.1° |
| C33 | C32 | N31 | H311 | 0.7° | 179.6° |
| N11 | C16 | C15 | H162 | 119.9° | 119.4° |
| N11 | C16 | C15 | H161 | 119.9° | 119.4° |
| C16 | N11 | C12 | C13 | 55.3° | 47.7° |
| N11 | C16 | C15 | C14 | 46.1° | 58.9° |
| N11 | C16 | C15 | H151 | 167.0° | 61.4° |
| N11 | C16 | C15 | H152 | 74.7° | 179.2° |
| C16 | N11 | C12 | H122 | 175.4° | 167.6° |
| C16 | N11 | C12 | H121 | 64.9° | 72.1° |
| N11 | C16 | H162 | H161 | 120.3° | 121.2° |
| C12 | N11 | C16 | C15 | 56.8° | 9.7° |
| N11 | C12 | C13 | H122 | 120.1° | 119.9° |
| N11 | C12 | C13 | H121 | 120.1° | 119.8° |
| N11 | C12 | C13 | C14 | 42.2° | 56.3° |
| N11 | C12 | C13 | C17 | 77.9° | 177.3° |
| N11 | C12 | C13 | H131 | 167.2° | 64.3° |
| N11 | C12 | H122 | H121 | 119.6° | 120.2° |
| C12 | N11 | C16 | H162 | 63.1° | 129.1° |
| C12 | N11 | C16 | H161 | 176.7° | 109.7° |
| C16 | C15 | C14 | H151 | 120.9° | 120.3° |
| C16 | C15 | C14 | H152 | 120.9° | 120.3° |
| C16 | C15 | C14 | C13 | 37.9° | 49.3° |
| C16 | C15 | H151 | H152 | 117.4° | 119.4° |
| C16 | C15 | C14 | H142 | 83.5° | 170.3° |
| C16 | C15 | C14 | H141 | 159.4° | 71.6° |
| C15 | C16 | H162 | H161 | 120.3° | 121.1° |
| C12 | C13 | C14 | C15 | 35.6° | 9.1° |
| C12 | C13 | C14 | C17 | 115.1° | 120.4° |
| C12 | C13 | C14 | H131 | 124.4° | 120.2° |
| C12 | C13 | C17 | H131 | 115.5° | 118.7° |
| C12 | C13 | C17 | O28 | 49.1° | 86.6° |
| C12 | C13 | C17 | N18 | 127.5° | 93.4° |
| C13 | C12 | H122 | H121 | 119.6° | 120.2° |
| C12 | C13 | C14 | H142 | 85.9° | 111.8° |
| C12 | C13 | C14 | H141 | 157.0° | 130.0° |
| C33 | C34 | C35 | C36 | 0.4° | 0.3° |
| C33 | C34 | C35 | C41 | 178.7° | 179.7° |
| C33 | C34 | C35 | C38 | 179.4° | 180.0° |
| C33 | C34 | C41 | C40 | 179.2° | 180.0° |
| C34 | C33 | H331 | H332 | 119.6° | 120.2° |
| C33 | C34 | C41 | H411 | 0.8° | 0.0° |
| C15 | C14 | C13 | H142 | 121.4° | 120.9° |
| C15 | C14 | C13 | H141 | 121.4° | 120.9° |
| C15 | C14 | C13 | C17 | 79.5° | 129.5° |
| C15 | C14 | C13 | H131 | 160.0° | 111.1° |
| C14 | C15 | H151 | H152 | 117.4° | 119.4° |
| C15 | C14 | H142 | H141 | 115.3° | 118.3° |
| C14 | C15 | C16 | H162 | 73.8° | 178.3° |
| C14 | C15 | C16 | H161 | 166.0° | 60.5° |
| C14 | C13 | C17 | H131 | 121.6° | 120.1° |
| C14 | C13 | C17 | O28 | 172.0° | 34.7° |
| C14 | C13 | C17 | N18 | 4.6° | 145.3° |
| C13 | C14 | C15 | H151 | 158.8° | 70.9° |
| C13 | C14 | C15 | H152 | 82.9° | 169.6° |
| C14 | C13 | C12 | H122 | 162.3° | 176.2° |
| C14 | C13 | C12 | H121 | 78.0° | 63.5° |
| C13 | C14 | H142 | H141 | 115.3° | 118.3° |
| C13 | C17 | O28 | N18 | 176.5° | 180.0° |
| C13 | C17 | N18 | C19 | 178.1° | 176.7° |
| C17 | C13 | C12 | H122 | 42.2° | 62.8° |
| C17 | C13 | C12 | H121 | 162.0° | 57.5° |
| C17 | C13 | C14 | H142 | 159.1° | 8.6° |
| C17 | C13 | C14 | H141 | 41.9° | 109.6° |
| C13 | C17 | N18 | H181 | 1.8° | 3.3° |
| C35 | C36 | N37 | H362 | 120.6° | 119.9° |
| C35 | C36 | N37 | H361 | 120.6° | 119.8° |
| C36 | C35 | C34 | C38 | 179.8° | 179.7° |
| C36 | C35 | C34 | C41 | 179.1° | 179.4° |
| C35 | C36 | N37 | C26 | 105.1° | 173.4° |
| C36 | C35 | C38 | C39 | 179.4° | 179.5° |
| C35 | C36 | H362 | H361 | 118.2° | 120.3° |
| C36 | C35 | C38 | H381 | 0.6° | 0.5° |
| C35 | C36 | N37 | H371 | 74.9° | 6.6° |
| N37 | C36 | C35 | C34 | 131.5° | 109.0° |
| C36 | N37 | C26 | O27 | 0.6° | 2.1° |
| N37 | C36 | C35 | C38 | 48.7° | 71.3° |
| C36 | N37 | C26 | H371 | 180.0° | 180.0° |
| C36 | N37 | C26 | C19 | 178.8° | 177.9° |
| N37 | C36 | H362 | H361 | 118.2° | 120.2° |
| C35 | C34 | C41 | C40 | 0.5° | 0.3° |
| C34 | C35 | C38 | C39 | 0.5° | 0.2° |
| C35 | C34 | C33 | H331 | 160.9° | 105.9° |
| C35 | C34 | C33 | H332 | 41.1° | 14.3° |
| C34 | C35 | C36 | H362 | 10.9° | 10.9° |
| C34 | C35 | C36 | H361 | 107.9° | 131.2° |
| C34 | C35 | C38 | H381 | 179.6° | 179.8° |
| C35 | C34 | C41 | H411 | 179.5° | 179.7° |
| C41 | C34 | C35 | C38 | 0.7° | 0.3° |
| C34 | C41 | C40 | H411 | 180.0° | 180.0° |
| C34 | C41 | C40 | C39 | 0.0° | 0.1° |
| C41 | C34 | C33 | H331 | 20.4° | 74.4° |
| C41 | C34 | C33 | H332 | 140.1° | 165.4° |
| C34 | C41 | C40 | H401 | 179.9° | 179.9° |
| O28 | C17 | N18 | C19 | 1.5° | 3.3° |
| O28 | C17 | C13 | H131 | 66.4° | 154.7° |
| O28 | C17 | N18 | H181 | 178.4° | 176.7° |
| C17 | N18 | C19 | C26 | 71.5° | 119.6° |
| C17 | N18 | C19 | H181 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 170.5° | 0.1° |
| N18 | C17 | C13 | H131 | 117.0° | 25.3° |
| C17 | N18 | C19 | H191 | 47.9° | 120.6° |
| O27 | C26 | N37 | C19 | 179.5° | 180.0° |
| O27 | C26 | C19 | N18 | 57.9° | 73.1° |
| O27 | C26 | C19 | C20 | 61.7° | 46.6° |
| O27 | C26 | C19 | H191 | 177.7° | 167.1° |
| O27 | C26 | N37 | H371 | 179.4° | 177.8° |
| C35 | C38 | C39 | H381 | 180.0° | 180.0° |
| C35 | C38 | C39 | C40 | 0.0° | 0.0° |
| C38 | C35 | C36 | H362 | 169.3° | 168.9° |
| C38 | C35 | C36 | H361 | 71.9° | 48.5° |
| C35 | C38 | C39 | H391 | 180.0° | 180.0° |
| C41 | C40 | C39 | C38 | 0.2° | 0.0° |
| C41 | C40 | C39 | H401 | 180.0° | 180.0° |
| C41 | C40 | C39 | H391 | 179.8° | 180.0° |
| N37 | C26 | C19 | N18 | 121.6° | 106.9° |
| N37 | C26 | C19 | C20 | 118.8° | 133.4° |
| N37 | C26 | C19 | H191 | 1.8° | 12.9° |
| C26 | N37 | C36 | H362 | 134.3° | 53.5° |
| C26 | N37 | C36 | H361 | 15.4° | 66.8° |
| C26 | C19 | N18 | C20 | 117.9° | 119.7° |
| C26 | C19 | N18 | H191 | 119.5° | 119.8° |
| C26 | C19 | C20 | H191 | 120.6° | 120.5° |
| C26 | C19 | C20 | C21 | 156.4° | 61.0° |
| C26 | C19 | C20 | H201 | 84.0° | 59.0° |
| C26 | C19 | C20 | H202 | 36.9° | 179.0° |
| C26 | C19 | N18 | H181 | 108.4° | 60.4° |
| C19 | C26 | N37 | H371 | 1.2° | 2.1° |
| N18 | C19 | C20 | H191 | 122.9° | 120.4° |
| N18 | C19 | C20 | C21 | 87.1° | 179.9° |
| N18 | C19 | C20 | H201 | 32.4° | 60.1° |
| N18 | C19 | C20 | H202 | 153.3° | 59.9° |
| C38 | C39 | C40 | H391 | 180.0° | 180.0° |
| C38 | C39 | C40 | H401 | 179.8° | 179.9° |
| C40 | C39 | C38 | H381 | 180.0° | 180.0° |
| C39 | C40 | C41 | H411 | 180.0° | 179.9° |
| C19 | C20 | C21 | H201 | 119.5° | 120.0° |
| C19 | C20 | C21 | H202 | 119.5° | 120.0° |
| C19 | C20 | C21 | C22 | 68.4° | 85.0° |
| C19 | C20 | C21 | O25 | 111.0° | 95.3° |
| C19 | C20 | H201 | H202 | 121.4° | 120.0° |
| C20 | C19 | N18 | H181 | 9.5° | 179.9° |
| C20 | C21 | C22 | O25 | 179.5° | 179.7° |
| C20 | C21 | C22 | C23 | 179.9° | 179.9° |
| C20 | C21 | O25 | C24 | 179.8° | 179.9° |
| C21 | C20 | H201 | H202 | 121.4° | 120.0° |
| C20 | C21 | C22 | H221 | 0.1° | 0.0° |
| C21 | C20 | C19 | H191 | 35.8° | 59.5° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C22 | C21 | O25 | C24 | 0.7° | 0.4° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C20 | H201 | 51.1° | 155.0° |
| C22 | C21 | C20 | H202 | 172.1° | 35.0° |
| C21 | C22 | C23 | H231 | 179.7° | 180.0° |
| O25 | C21 | C22 | C23 | 0.6° | 0.2° |
| C21 | O25 | C24 | C23 | 0.5° | 0.4° |
| O25 | C21 | C20 | H201 | 129.5° | 24.7° |
| O25 | C21 | C20 | H202 | 8.6° | 144.7° |
| O25 | C21 | C22 | H221 | 179.4° | 179.8° |
| C21 | O25 | C24 | H241 | 179.5° | 179.8° |
| C22 | C23 | C24 | O25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| O25 | C24 | C23 | H241 | 180.0° | 179.7° |
| O25 | C24 | C23 | H231 | 179.9° | 179.8° |
| C24 | C23 | C22 | H221 | 179.7° | 180.0° |
| H131 | C13 | C12 | H122 | 72.7° | 55.6° |
| H131 | C13 | C12 | H121 | 47.0° | 175.9° |
| H131 | C13 | C14 | H142 | 38.6° | 128.0° |
| H131 | C13 | C14 | H141 | 78.6° | 9.8° |
| H151 | C15 | C14 | H142 | 37.3° | 50.0° |
| H151 | C15 | C14 | H141 | 79.8° | 168.2° |
| H151 | C15 | C16 | H162 | 47.1° | 58.1° |
| H151 | C15 | C16 | H161 | 73.2° | 179.2° |
| H152 | C15 | C14 | H142 | 155.6° | 69.4° |
| H152 | C15 | C14 | H141 | 38.5° | 48.7° |
| H152 | C15 | C16 | H162 | 165.4° | 61.4° |
| H152 | C15 | C16 | H161 | 45.1° | 59.8° |
| H201 | C20 | C19 | H191 | 155.3° | 179.5° |
| H202 | C20 | C19 | H191 | 83.7° | 60.5° |
| H221 | C22 | C23 | H231 | 0.3° | 0.1° |
| H241 | C24 | C23 | H231 | 0.1° | 0.1° |
| H031 | C03 | C04 | H042 | 59.4° | 105.6° |
| H031 | C03 | C04 | H041 | 178.1° | 134.8° |
| H031 | C03 | N31 | H311 | 149.6° | 87.4° |
| H042 | C04 | C05 | H052 | 166.7° | 110.5° |
| H042 | C04 | C05 | H051 | 46.0° | 10.1° |
| H041 | C04 | C05 | H052 | 48.1° | 129.8° |
| H041 | C04 | C05 | H051 | 72.6° | 109.6° |
| H052 | C05 | N06 | H061 | 179.2° | 149.8° |
| H051 | C05 | N06 | H061 | 58.5° | 29.1° |
| H081 | C08 | C09 | H091 | 179.9° | 179.3° |
| H191 | C19 | N18 | H181 | 132.1° | 59.4° |
| H362 | C36 | N37 | H371 | 45.7° | 126.5° |
| H361 | C36 | N37 | H371 | 164.6° | 113.2° |
| H381 | C38 | C39 | H391 | 0.0° | 0.0° |
| H391 | C39 | C40 | H401 | 0.2° | 0.0° |
| H401 | C40 | C41 | H411 | 0.1° | 0.1° |
| H441 | C44 | C45 | H452 | 81.7° | 51.5° |
| H441 | C44 | C45 | H451 | 158.2° | 68.5° |
| H441 | C44 | N43 | H431 | 67.2° | 140.9° |
| H442 | C44 | C45 | H452 | 38.5° | 68.5° |
| H442 | C44 | C45 | H451 | 81.6° | 171.5° |
| H442 | C44 | N43 | H431 | 172.7° | 99.0° |
| H471 | C47 | C48 | H481 | 16.8° | 54.6° |
| H471 | C47 | C48 | H482 | 102.7° | 65.4° |
| H472 | C47 | C48 | H481 | 103.5° | 65.3° |
| H472 | C47 | C48 | H482 | 137.0° | 174.6° |
| H481 | C48 | N49 | H492 | 59.8° | 63.0° |
| H481 | C48 | N49 | H491 | 179.8° | 172.9° |
| H482 | C48 | N49 | H492 | 59.8° | 57.0° |
| H482 | C48 | N49 | H491 | 60.2° | 67.0° |
