A1C9F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.38Å | |
| C03 | C02 | sing | 1.54Å | 1.56Å | |
| O05 | C04 | sing | 1.43Å | 1.40Å | |
| S06 | O05 | sing | 1.52Å | 1.66Å | |
| C08 | N07 | sing | 1.35Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| O13 | N12 | sing | 1.42Å | 1.42Å | |
| C14 | N12 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| N19 | C18 | sing | 1.47Å | 1.44Å | |
| C20 | N19 | sing | 1.35Å | 1.44Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| O25 | N24 | sing | 1.42Å | 1.42Å | |
| C26 | N24 | sing | 1.46Å | 1.46Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| N31 | C30 | sing | 1.47Å | 1.46Å | |
| N24 | C23 | sing | 1.35Å | 1.45Å | |
| O32 | C23 | doub | 1.21Å | 1.18Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| O33 | C20 | doub | 1.21Å | 1.18Å | |
| N12 | C11 | sing | 1.35Å | 1.46Å | |
| O34 | C11 | doub | 1.21Å | 1.19Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| O35 | C08 | doub | 1.21Å | 1.20Å | |
| N07 | S06 | sing | 1.66Å | 1.70Å | |
| O36 | S06 | doub | 1.42Å | 1.51Å | |
| O37 | S06 | doub | 1.42Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.57Å | |
| O38 | C03 | sing | 1.44Å | 1.29Å | |
| C39 | O38 | sing | 1.44Å | 1.64Å | |
| C41 | N40 | sing | 1.37Å | 1.37Å | Aromatic |
| C42 | C41 | doub | 1.40Å | 1.38Å | Aromatic |
| N44 | C43 | sing | 1.38Å | 1.46Å | |
| N45 | C43 | doub | 1.33Å | 1.34Å | Aromatic |
| C46 | N45 | sing | 1.32Å | 1.34Å | Aromatic |
| N47 | C46 | doub | 1.32Å | 1.35Å | Aromatic |
| C43 | C42 | sing | 1.41Å | 1.45Å | Aromatic |
| N48 | C42 | sing | 1.36Å | 1.37Å | Aromatic |
| C49 | N48 | doub | 1.30Å | 1.34Å | Aromatic |
| N40 | C39 | sing | 1.47Å | 1.46Å | |
| C50 | C39 | sing | 1.54Å | 1.31Å | |
| O51 | C50 | sing | 1.43Å | 1.51Å | |
| C02 | C50 | sing | 1.55Å | 1.54Å | |
| N40 | C49 | sing | 1.36Å | 1.34Å | Aromatic |
| C41 | N47 | sing | 1.33Å | 1.38Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N31 | H1 | sing | 1.01Å | 1.00Å | |
| N31 | H311 | sing | 1.01Å | 1.00Å | |
| N44 | H441 | sing | 0.97Å | 1.00Å | |
| N44 | H442 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å | |
| O51 | H511 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.9° | 110.5° |
| O01 | C02 | C50 | 115.6° | 110.5° |
| O01 | C02 | H021 | 111.7° | 110.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 111.0° | 110.4° |
| C02 | C03 | O38 | 105.2° | 104.8° |
| C03 | C02 | C50 | 101.7° | 104.1° |
| C03 | C02 | H021 | 109.0° | 110.6° |
| C02 | C03 | H031 | 108.3° | 110.4° |
| C04 | O05 | S06 | 120.3° | 114.0° |
| O05 | C04 | C03 | 106.5° | 109.5° |
| O05 | C04 | H041 | 110.2° | 109.4° |
| O05 | C04 | H042 | 110.2° | 109.5° |
| O05 | S06 | N07 | 107.0° | 107.3° |
| O05 | S06 | O36 | 113.8° | 106.4° |
| O05 | S06 | O37 | 109.5° | 106.4° |
| N07 | C08 | C09 | 116.8° | 120.0° |
| N07 | C08 | O35 | 122.0° | 120.0° |
| C08 | N07 | S06 | 119.1° | 120.0° |
| C08 | N07 | H071 | 120.4° | 120.0° |
| C09 | C10 | C11 | 117.6° | 109.4° |
| C10 | C09 | C08 | 110.0° | 109.4° |
| C10 | C09 | H091 | 109.4° | 109.5° |
| C10 | C09 | H092 | 109.3° | 109.5° |
| C09 | C10 | H101 | 107.4° | 109.4° |
| C09 | C10 | H102 | 107.4° | 109.5° |
| C10 | C11 | N12 | 115.9° | 120.0° |
| C10 | C11 | O34 | 120.3° | 120.0° |
| C11 | C10 | H101 | 107.4° | 109.4° |
| C11 | C10 | H102 | 107.4° | 109.5° |
| O13 | N12 | C14 | 120.4° | 120.0° |
| O13 | N12 | C11 | 120.6° | 120.1° |
| N12 | O13 | H131 | 109.5° | 113.9° |
| N12 | C14 | C15 | 110.5° | 109.5° |
| C14 | N12 | C11 | 118.9° | 120.0° |
| N12 | C14 | H141 | 109.2° | 109.4° |
| N12 | C14 | H142 | 109.2° | 109.5° |
| C14 | C15 | C16 | 107.6° | 109.5° |
| C15 | C14 | H141 | 109.2° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| C14 | C15 | H151 | 109.9° | 109.5° |
| C14 | C15 | H152 | 109.9° | 109.5° |
| C15 | C16 | C17 | 109.5° | 109.5° |
| C16 | C15 | H151 | 109.9° | 109.5° |
| C16 | C15 | H152 | 109.9° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| C16 | C17 | C18 | 106.9° | 109.4° |
| C17 | C16 | H161 | 109.5° | 109.5° |
| C17 | C16 | H162 | 109.4° | 109.5° |
| C16 | C17 | H171 | 110.1° | 109.5° |
| C16 | C17 | H172 | 110.1° | 109.5° |
| C17 | C18 | N19 | 110.2° | 109.4° |
| C18 | C17 | H171 | 110.1° | 109.5° |
| C18 | C17 | H172 | 110.1° | 109.5° |
| C17 | C18 | H181 | 109.3° | 109.5° |
| C17 | C18 | H182 | 109.3° | 109.5° |
| C18 | N19 | C20 | 117.0° | 119.9° |
| N19 | C18 | H181 | 109.3° | 109.5° |
| N19 | C18 | H182 | 109.3° | 109.4° |
| C18 | N19 | H191 | 121.5° | 120.0° |
| N19 | C20 | C21 | 118.9° | 120.0° |
| N19 | C20 | O33 | 120.4° | 120.1° |
| C20 | N19 | H191 | 121.5° | 120.0° |
| C21 | C22 | C23 | 108.4° | 109.5° |
| C22 | C21 | C20 | 102.4° | 109.5° |
| C22 | C21 | H211 | 111.2° | 109.5° |
| C22 | C21 | H212 | 111.2° | 109.5° |
| C21 | C22 | H221 | 109.7° | 109.5° |
| C21 | C22 | H222 | 109.7° | 109.5° |
| C22 | C23 | N24 | 122.1° | 120.0° |
| C22 | C23 | O32 | 117.4° | 120.0° |
| C23 | C22 | H221 | 109.7° | 109.4° |
| C23 | C22 | H222 | 109.7° | 109.5° |
| O25 | N24 | C26 | 122.5° | 120.0° |
| O25 | N24 | C23 | 119.2° | 120.0° |
| N24 | O25 | H251 | 109.5° | 114.0° |
| N24 | C26 | C27 | 109.9° | 109.4° |
| C26 | N24 | C23 | 118.3° | 120.0° |
| N24 | C26 | H261 | 109.4° | 109.5° |
| N24 | C26 | H262 | 109.4° | 109.5° |
| C26 | C27 | C28 | 110.1° | 109.4° |
| C27 | C26 | H261 | 109.4° | 109.5° |
| C27 | C26 | H262 | 109.3° | 109.5° |
| C26 | C27 | H271 | 109.3° | 109.5° |
| C26 | C27 | H272 | 109.3° | 109.5° |
| C27 | C28 | C29 | 111.7° | 109.5° |
| C28 | C27 | H271 | 109.3° | 109.4° |
| C28 | C27 | H272 | 109.3° | 109.5° |
| C27 | C28 | H281 | 108.9° | 109.5° |
| C27 | C28 | H282 | 108.9° | 109.5° |
| C28 | C29 | C30 | 113.3° | 109.5° |
| C29 | C28 | H281 | 108.9° | 109.5° |
| C29 | C28 | H282 | 108.9° | 109.4° |
| C28 | C29 | H291 | 108.5° | 109.5° |
| C28 | C29 | H292 | 108.5° | 109.5° |
| C29 | C30 | N31 | 113.1° | 109.5° |
| C30 | C29 | H291 | 108.5° | 109.4° |
| C30 | C29 | H292 | 108.5° | 109.4° |
| C29 | C30 | H301 | 108.6° | 109.5° |
| C29 | C30 | H302 | 108.5° | 109.5° |
| N31 | C30 | H301 | 108.6° | 109.4° |
| N31 | C30 | H302 | 108.6° | 109.5° |
| C30 | N31 | H1 | 109.5° | 111.0° |
| C30 | N31 | H311 | 109.5° | 110.9° |
| N24 | C23 | O32 | 120.4° | 120.0° |
| C21 | C20 | O33 | 120.6° | 120.0° |
| C20 | C21 | H211 | 111.2° | 109.4° |
| C20 | C21 | H212 | 111.2° | 109.5° |
| N12 | C11 | O34 | 123.8° | 120.0° |
| C09 | C08 | O35 | 121.2° | 120.1° |
| C08 | C09 | H091 | 109.3° | 109.4° |
| C08 | C09 | H092 | 109.4° | 109.5° |
| N07 | S06 | O36 | 110.2° | 106.4° |
| N07 | S06 | O37 | 114.4° | 106.4° |
| S06 | N07 | H071 | 120.5° | 120.0° |
| O36 | S06 | O37 | 102.1° | 123.1° |
| C04 | C03 | O38 | 111.6° | 110.5° |
| C04 | C03 | H031 | 108.2° | 110.3° |
| C03 | C04 | H041 | 110.2° | 109.5° |
| C03 | C04 | H042 | 110.2° | 109.5° |
| C03 | O38 | C39 | 108.7° | 105.3° |
| O38 | C03 | H031 | 112.3° | 110.4° |
| O38 | C39 | N40 | 110.7° | 110.4° |
| O38 | C39 | C50 | 105.1° | 104.8° |
| O38 | C39 | H391 | 106.2° | 110.4° |
| N40 | C41 | C42 | 107.1° | 106.0° |
| C41 | N40 | C39 | 128.0° | 126.3° |
| C41 | N40 | C49 | 107.8° | 107.5° |
| N40 | C41 | N47 | 134.9° | 134.9° |
| C41 | C42 | C43 | 119.5° | 118.2° |
| C41 | C42 | N48 | 107.2° | 107.1° |
| C42 | C41 | N47 | 117.9° | 119.1° |
| N44 | C43 | N45 | 121.8° | 120.8° |
| N44 | C43 | C42 | 119.3° | 120.8° |
| C43 | N44 | H441 | 109.5° | 120.0° |
| C43 | N44 | H442 | 109.4° | 120.0° |
| C43 | N45 | C46 | 120.0° | 121.2° |
| N45 | C43 | C42 | 118.9° | 118.4° |
| N45 | C46 | N47 | 122.9° | 122.5° |
| N45 | C46 | H461 | 118.6° | 118.7° |
| C46 | N47 | C41 | 120.8° | 120.6° |
| N47 | C46 | H461 | 118.6° | 118.8° |
| C43 | C42 | N48 | 133.3° | 134.7° |
| C42 | N48 | C49 | 108.1° | 109.4° |
| N48 | C49 | N40 | 109.8° | 109.9° |
| N48 | C49 | H491 | 125.1° | 125.0° |
| N40 | C39 | C50 | 115.8° | 110.5° |
| C39 | N40 | C49 | 124.2° | 126.3° |
| N40 | C39 | H391 | 108.2° | 110.3° |
| C39 | C50 | O51 | 111.0° | 110.5° |
| C39 | C50 | C02 | 104.5° | 104.1° |
| C50 | C39 | H391 | 110.4° | 110.4° |
| C39 | C50 | H501 | 111.1° | 110.5° |
| O51 | C50 | C02 | 114.1° | 110.5° |
| O51 | C50 | H501 | 108.2° | 110.6° |
| C50 | O51 | H511 | 109.5° | 114.0° |
| C50 | C02 | H021 | 109.3° | 110.5° |
| C02 | C50 | H501 | 107.9° | 110.5° |
| N40 | C49 | H491 | 125.1° | 125.0° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.6° |
| H101 | C10 | H102 | 109.4° | 109.6° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.6° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H1 | N31 | H311 | 109.5° | 111.0° |
| H441 | N44 | H442 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C50 | 122.5° | 118.6° |
| O01 | C02 | C03 | H021 | 122.2° | 122.7° |
| O01 | C02 | C03 | C04 | 148.3° | 98.5° |
| O01 | C02 | C03 | O38 | 90.7° | 142.6° |
| O01 | C02 | C50 | C39 | 78.9° | 118.6° |
| O01 | C02 | C50 | O51 | 42.5° | 0.0° |
| O01 | C02 | C50 | H021 | 127.1° | 122.6° |
| O01 | C02 | C03 | H031 | 29.6° | 23.7° |
| O01 | C02 | C50 | H501 | 162.8° | 122.7° |
| C02 | C03 | C04 | O05 | 72.3° | 175.0° |
| C02 | C03 | C04 | O38 | 117.1° | 115.5° |
| C02 | C03 | C04 | H031 | 118.8° | 122.3° |
| C02 | C03 | O38 | H031 | 117.7° | 118.9° |
| C02 | C03 | O38 | C39 | 14.6° | 40.5° |
| C03 | C02 | C50 | C39 | 38.9° | 0.0° |
| C03 | C02 | C50 | O51 | 160.3° | 118.6° |
| C03 | C02 | C50 | H021 | 115.1° | 118.8° |
| C02 | C03 | C04 | H041 | 168.2° | 55.0° |
| C02 | C03 | C04 | H042 | 47.2° | 65.1° |
| C03 | C02 | C50 | H501 | 79.4° | 118.7° |
| C03 | C02 | O01 | H011 | 180.0° | 176.1° |
| C04 | O05 | S06 | N07 | 80.9° | 75.0° |
| C04 | O05 | S06 | O36 | 41.1° | 38.6° |
| C04 | O05 | S06 | O37 | 154.6° | 171.5° |
| O05 | C04 | C03 | H041 | 119.5° | 120.0° |
| O05 | C04 | C03 | H042 | 119.5° | 120.0° |
| O05 | C04 | C03 | O38 | 170.6° | 69.6° |
| O05 | C04 | C03 | H031 | 46.5° | 52.7° |
| O05 | C04 | H041 | H042 | 121.4° | 120.0° |
| O05 | S06 | N07 | C08 | 57.2° | 64.9° |
| O05 | S06 | N07 | O36 | 124.2° | 113.6° |
| O05 | S06 | N07 | O37 | 121.4° | 113.5° |
| O05 | S06 | O36 | O37 | 117.9° | 122.9° |
| S06 | O05 | C04 | C03 | 166.1° | 180.0° |
| S06 | O05 | C04 | H041 | 46.5° | 60.0° |
| S06 | O05 | C04 | H042 | 74.4° | 60.0° |
| O05 | S06 | N07 | H071 | 122.9° | 115.0° |
| N07 | C08 | C09 | C10 | 130.0° | 179.9° |
| N07 | C08 | C09 | O35 | 178.9° | 180.0° |
| C08 | N07 | S06 | H071 | 180.0° | 179.9° |
| C08 | N07 | S06 | O36 | 178.6° | 178.5° |
| C08 | N07 | S06 | O37 | 64.3° | 48.6° |
| N07 | C08 | C09 | H091 | 9.9° | 60.0° |
| N07 | C08 | C09 | H092 | 109.9° | 60.1° |
| C09 | C10 | C11 | H101 | 121.2° | 119.9° |
| C09 | C10 | C11 | H102 | 121.2° | 120.0° |
| C09 | C10 | C11 | N12 | 166.2° | 180.0° |
| C09 | C10 | C11 | O34 | 16.9° | 0.1° |
| C10 | C09 | C08 | H091 | 120.1° | 119.9° |
| C10 | C09 | C08 | H092 | 120.1° | 120.0° |
| C10 | C09 | C08 | O35 | 51.1° | 0.0° |
| C10 | C09 | H091 | H092 | 119.8° | 120.1° |
| C09 | C10 | H101 | H102 | 116.3° | 120.1° |
| C10 | C11 | N12 | O13 | 3.7° | 0.1° |
| C10 | C11 | N12 | C14 | 179.4° | 180.0° |
| C10 | C11 | N12 | O34 | 176.7° | 179.9° |
| C11 | C10 | C09 | C08 | 179.0° | 179.9° |
| C11 | C10 | C09 | H091 | 61.0° | 60.1° |
| C11 | C10 | C09 | H092 | 58.9° | 60.0° |
| C11 | C10 | H101 | H102 | 116.3° | 120.0° |
| O13 | N12 | C14 | C11 | 176.9° | 179.9° |
| O13 | N12 | C14 | C15 | 72.9° | 105.0° |
| O13 | N12 | C11 | O34 | 179.5° | 180.0° |
| O13 | N12 | C14 | H141 | 47.2° | 135.0° |
| O13 | N12 | C14 | H142 | 166.9° | 15.1° |
| N12 | C14 | C15 | H141 | 120.2° | 120.0° |
| N12 | C14 | C15 | H142 | 120.2° | 120.0° |
| N12 | C14 | C15 | C16 | 91.6° | 180.0° |
| C14 | N12 | C11 | O34 | 2.6° | 0.1° |
| N12 | C14 | H141 | H142 | 119.5° | 120.0° |
| N12 | C14 | C15 | H151 | 28.1° | 59.9° |
| N12 | C14 | C15 | H152 | 148.7° | 60.0° |
| C14 | N12 | O13 | H131 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 119.7° | 120.0° |
| C14 | C15 | C16 | H152 | 119.7° | 120.0° |
| C14 | C15 | C16 | C17 | 89.8° | 180.0° |
| C15 | C14 | N12 | C11 | 104.0° | 74.9° |
| C15 | C14 | H141 | H142 | 119.5° | 120.0° |
| C14 | C15 | H151 | H152 | 120.9° | 120.0° |
| C14 | C15 | C16 | H161 | 30.3° | 60.0° |
| C14 | C15 | C16 | H162 | 150.3° | 60.0° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 133.7° | 180.0° |
| C16 | C15 | C14 | H141 | 148.2° | 60.0° |
| C16 | C15 | C14 | H142 | 28.6° | 60.0° |
| C16 | C15 | H151 | H152 | 120.8° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | C17 | H171 | 14.1° | 60.0° |
| C15 | C16 | C17 | H172 | 106.7° | 60.0° |
| C16 | C17 | C18 | H171 | 119.6° | 120.0° |
| C16 | C17 | C18 | H172 | 119.6° | 120.0° |
| C16 | C17 | C18 | N19 | 137.7° | 180.0° |
| C17 | C16 | C15 | H151 | 150.5° | 60.0° |
| C17 | C16 | C15 | H152 | 30.0° | 60.0° |
| C17 | C16 | H161 | H162 | 120.0° | 119.9° |
| C16 | C17 | H171 | H172 | 121.2° | 120.0° |
| C16 | C17 | C18 | H181 | 102.2° | 60.0° |
| C16 | C17 | C18 | H182 | 17.6° | 60.1° |
| C17 | C18 | N19 | H181 | 120.1° | 120.0° |
| C17 | C18 | N19 | H182 | 120.1° | 119.9° |
| C17 | C18 | N19 | C20 | 133.3° | 180.0° |
| C18 | C17 | C16 | H161 | 106.3° | 60.0° |
| C18 | C17 | C16 | H162 | 13.7° | 60.0° |
| C18 | C17 | H171 | H172 | 121.1° | 120.0° |
| C17 | C18 | H181 | H182 | 119.7° | 120.1° |
| C17 | C18 | N19 | H191 | 46.6° | 0.0° |
| C18 | N19 | C20 | H191 | 180.0° | 179.9° |
| C18 | N19 | C20 | C21 | 2.8° | 179.9° |
| C18 | N19 | C20 | O33 | 179.6° | 0.0° |
| N19 | C18 | C17 | H171 | 18.1° | 60.0° |
| N19 | C18 | C17 | H172 | 102.6° | 60.0° |
| N19 | C18 | H181 | H182 | 119.7° | 120.0° |
| N19 | C20 | C21 | C22 | 103.1° | 180.0° |
| N19 | C20 | C21 | O33 | 176.8° | 180.0° |
| C20 | N19 | C18 | H181 | 106.6° | 60.0° |
| C20 | N19 | C18 | H182 | 13.2° | 60.1° |
| N19 | C20 | C21 | H211 | 15.8° | 60.0° |
| N19 | C20 | C21 | H212 | 138.0° | 60.0° |
| C21 | C22 | C23 | H221 | 119.8° | 120.0° |
| C21 | C22 | C23 | H222 | 119.8° | 120.1° |
| C21 | C22 | C23 | N24 | 167.7° | 180.0° |
| C21 | C22 | C23 | O32 | 8.8° | 0.1° |
| C22 | C21 | C20 | H211 | 118.9° | 120.0° |
| C22 | C21 | C20 | H212 | 118.9° | 120.1° |
| C22 | C21 | C20 | O33 | 73.7° | 0.1° |
| C22 | C21 | H211 | H212 | 123.3° | 120.1° |
| C21 | C22 | H221 | H222 | 120.5° | 120.1° |
| C22 | C23 | N24 | O25 | 179.1° | 0.1° |
| C22 | C23 | N24 | C26 | 3.1° | 180.0° |
| C22 | C23 | N24 | O32 | 176.4° | 179.9° |
| C23 | C22 | C21 | C20 | 106.1° | 180.0° |
| C23 | C22 | C21 | H211 | 135.1° | 60.0° |
| C23 | C22 | C21 | H212 | 12.8° | 60.0° |
| C23 | C22 | H221 | H222 | 120.5° | 119.9° |
| O25 | N24 | C26 | C23 | 177.7° | 180.0° |
| O25 | N24 | C26 | C27 | 14.1° | 105.0° |
| O25 | N24 | C23 | O32 | 2.7° | 180.0° |
| O25 | N24 | C26 | H261 | 134.1° | 135.0° |
| O25 | N24 | C26 | H262 | 106.0° | 15.0° |
| N24 | C26 | C27 | H261 | 120.1° | 120.0° |
| N24 | C26 | C27 | H262 | 120.1° | 120.0° |
| N24 | C26 | C27 | C28 | 64.6° | 180.0° |
| C26 | N24 | C23 | O32 | 179.5° | 0.0° |
| N24 | C26 | H261 | H262 | 119.8° | 120.0° |
| N24 | C26 | C27 | H271 | 175.3° | 60.1° |
| N24 | C26 | C27 | H272 | 55.5° | 60.0° |
| C26 | N24 | O25 | H251 | 178.9° | 180.0° |
| C26 | C27 | C28 | H271 | 120.1° | 120.0° |
| C26 | C27 | C28 | H272 | 120.1° | 120.0° |
| C26 | C27 | C28 | C29 | 51.0° | 180.0° |
| C27 | C26 | N24 | C23 | 168.2° | 75.0° |
| C27 | C26 | H261 | H262 | 119.8° | 120.0° |
| C26 | C27 | H271 | H272 | 119.7° | 120.1° |
| C26 | C27 | C28 | H281 | 171.3° | 60.0° |
| C26 | C27 | C28 | H282 | 69.3° | 60.0° |
| C27 | C28 | C29 | H281 | 120.3° | 120.0° |
| C27 | C28 | C29 | H282 | 120.3° | 120.0° |
| C27 | C28 | C29 | C30 | 40.3° | NaN° |
| C28 | C27 | C26 | H261 | 55.5° | 60.0° |
| C28 | C27 | C26 | H262 | 175.4° | 60.0° |
| C28 | C27 | H271 | H272 | 119.7° | 120.0° |
| C27 | C28 | H281 | H282 | 119.0° | 120.0° |
| C27 | C28 | C29 | H291 | 160.9° | 60.0° |
| C27 | C28 | C29 | H292 | 80.3° | 60.1° |
| C28 | C29 | C30 | H291 | 120.6° | 120.1° |
| C28 | C29 | C30 | H292 | 120.6° | 120.0° |
| C28 | C29 | C30 | N31 | 147.3° | 180.0° |
| C29 | C28 | C27 | H271 | 69.1° | 60.0° |
| C29 | C28 | C27 | H272 | 171.1° | 60.0° |
| C29 | C28 | H281 | H282 | 119.0° | 120.0° |
| C28 | C29 | H291 | H292 | 118.2° | 120.1° |
| C28 | C29 | C30 | H301 | 92.2° | 60.0° |
| C28 | C29 | C30 | H302 | 26.8° | 60.0° |
| C29 | C30 | N31 | H301 | 120.5° | 120.0° |
| C29 | C30 | N31 | H302 | 120.5° | 120.0° |
| C30 | C29 | C28 | H281 | 80.1° | 60.0° |
| C30 | C29 | C28 | H282 | 160.6° | 60.0° |
| C30 | C29 | H291 | H292 | 118.2° | 119.9° |
| C29 | C30 | H301 | H302 | 118.3° | 120.0° |
| C29 | C30 | N31 | H1 | 180.0° | 180.0° |
| C29 | C30 | N31 | H311 | 60.0° | 56.1° |
| N31 | C30 | C29 | H291 | 26.7° | 60.0° |
| N31 | C30 | C29 | H292 | 92.1° | 60.0° |
| N31 | C30 | H301 | H302 | 118.4° | 120.0° |
| C30 | N31 | H1 | H311 | 120.0° | 123.9° |
| N24 | C23 | C22 | H221 | 47.8° | 60.0° |
| N24 | C23 | C22 | H222 | 72.5° | 59.9° |
| C23 | N24 | C26 | H261 | 48.1° | 45.0° |
| C23 | N24 | C26 | H262 | 71.7° | 165.0° |
| C23 | N24 | O25 | H251 | 1.2° | 0.0° |
| O32 | C23 | C22 | H221 | 128.7° | 120.1° |
| O32 | C23 | C22 | H222 | 111.0° | 120.0° |
| C20 | C21 | H211 | H212 | 123.3° | 120.0° |
| C20 | C21 | C22 | H221 | 134.1° | 60.0° |
| C20 | C21 | C22 | H222 | 13.8° | 60.0° |
| C21 | C20 | N19 | H191 | 177.2° | 0.0° |
| O33 | C20 | C21 | H211 | 167.4° | 120.0° |
| O33 | C20 | C21 | H212 | 45.1° | 120.0° |
| O33 | C20 | N19 | H191 | 0.4° | 180.0° |
| N12 | C11 | C10 | H101 | 45.1° | 60.1° |
| N12 | C11 | C10 | H102 | 72.6° | 59.9° |
| C11 | N12 | C14 | H141 | 135.9° | 45.1° |
| C11 | N12 | C14 | H142 | 16.2° | 165.0° |
| C11 | N12 | O13 | H131 | 3.1° | 0.0° |
| O34 | C11 | C10 | H101 | 138.1° | 120.0° |
| O34 | C11 | C10 | H102 | 104.3° | 119.9° |
| C09 | C08 | N07 | S06 | 178.7° | 180.0° |
| C08 | C09 | H091 | H092 | 119.8° | 120.0° |
| C08 | C09 | C10 | H101 | 59.8° | 60.1° |
| C08 | C09 | C10 | H102 | 57.8° | 60.0° |
| C09 | C08 | N07 | H071 | 1.3° | 0.1° |
| O35 | C08 | N07 | S06 | 0.1° | 0.0° |
| O35 | C08 | C09 | H091 | 171.2° | 120.0° |
| O35 | C08 | C09 | H092 | 69.0° | 119.9° |
| O35 | C08 | N07 | H071 | 179.9° | 179.9° |
| N07 | S06 | O36 | O37 | 122.0° | 122.9° |
| O36 | S06 | N07 | H071 | 1.4° | 1.4° |
| O37 | S06 | N07 | H071 | 115.7° | 131.5° |
| C04 | C03 | O38 | H031 | 121.8° | 122.2° |
| C04 | C03 | O38 | C39 | 106.0° | 159.4° |
| C04 | C03 | C02 | C50 | 89.2° | 142.9° |
| C04 | C03 | C02 | H021 | 26.2° | 24.2° |
| C03 | C04 | H041 | H042 | 121.4° | 120.0° |
| C03 | O38 | C39 | N40 | 136.1° | 159.4° |
| C03 | O38 | C39 | C50 | 10.4° | 40.5° |
| O38 | C03 | C02 | C50 | 31.8° | 24.0° |
| O38 | C03 | C02 | H021 | 147.1° | 94.7° |
| O38 | C03 | C04 | H041 | 51.1° | 170.5° |
| O38 | C03 | C04 | H042 | 69.9° | 50.4° |
| C03 | O38 | C39 | H391 | 106.6° | 78.3° |
| O38 | C39 | N40 | C41 | 70.4° | 156.5° |
| O38 | C39 | N40 | C50 | 119.5° | 115.4° |
| O38 | C39 | N40 | H391 | 116.0° | 122.3° |
| O38 | C39 | C50 | H391 | 114.1° | 118.9° |
| O38 | C39 | C50 | O51 | 153.6° | 142.6° |
| O38 | C39 | C50 | C02 | 30.1° | 24.0° |
| O38 | C39 | N40 | C49 | 108.6° | 23.5° |
| C39 | O38 | C03 | H031 | 132.2° | 78.4° |
| O38 | C39 | C50 | H501 | 86.0° | 94.7° |
| N40 | C41 | C42 | N47 | 179.8° | 179.8° |
| N40 | C41 | N47 | C46 | 179.8° | 179.8° |
| N40 | C41 | C42 | C43 | 179.9° | 180.0° |
| N40 | C41 | C42 | N48 | 0.2° | 0.0° |
| C41 | N40 | C49 | N48 | 0.3° | 0.5° |
| C41 | N40 | C39 | C49 | 178.9° | 180.0° |
| C41 | N40 | C39 | C50 | 49.2° | 88.1° |
| C41 | N40 | C39 | H391 | 173.6° | 34.2° |
| C41 | N40 | C49 | H491 | 179.7° | 180.0° |
| C41 | C42 | C43 | N44 | 179.7° | 179.9° |
| C41 | C42 | C43 | N45 | 0.1° | 0.0° |
| C42 | C41 | N47 | C46 | 0.0° | 0.4° |
| C41 | C42 | C43 | N48 | 179.9° | 180.0° |
| C41 | C42 | N48 | C49 | 0.4° | 0.3° |
| C42 | C41 | N40 | C39 | 179.0° | 179.8° |
| C42 | C41 | N40 | C49 | 0.0° | 0.3° |
| N44 | C43 | N45 | C42 | 179.5° | 179.9° |
| N44 | C43 | N45 | C46 | 179.2° | 180.0° |
| N44 | C43 | C42 | N48 | 0.2° | 0.0° |
| C43 | N44 | H441 | H442 | 120.0° | 180.0° |
| C43 | N45 | C46 | N47 | 0.7° | 0.3° |
| N45 | C43 | C42 | N48 | 179.7° | 179.9° |
| C43 | N45 | C46 | H461 | 179.3° | 180.0° |
| N45 | C43 | N44 | H441 | 0.0° | 179.9° |
| N45 | C43 | N44 | H442 | 120.0° | 0.1° |
| N45 | C46 | N47 | H461 | 180.0° | 179.7° |
| C46 | N45 | C43 | C42 | 0.4° | 0.1° |
| N45 | C46 | N47 | C41 | 0.5° | 0.5° |
| C43 | C42 | N48 | C49 | 179.7° | 179.7° |
| C43 | C42 | C41 | N47 | 0.3° | 0.2° |
| C42 | C43 | N44 | H441 | 179.5° | 0.0° |
| C42 | C43 | N44 | H442 | 60.5° | 180.0° |
| C42 | N48 | C49 | N40 | 0.5° | 0.5° |
| N48 | C42 | C41 | N47 | 179.6° | 179.8° |
| C42 | N48 | C49 | H491 | 179.5° | 180.0° |
| N48 | C49 | N40 | C39 | 178.8° | 179.5° |
| N48 | C49 | N40 | H491 | 180.0° | 179.5° |
| N40 | C39 | C50 | H391 | 123.3° | 122.3° |
| N40 | C39 | C50 | O51 | 83.9° | 98.5° |
| N40 | C39 | C50 | C02 | 152.7° | 142.9° |
| C39 | N40 | C41 | N47 | 0.7° | 0.0° |
| C39 | N40 | C49 | H491 | 1.2° | 0.0° |
| N40 | C39 | C50 | H501 | 36.6° | 24.2° |
| C39 | C50 | O51 | C02 | 117.8° | 114.6° |
| C39 | C50 | O51 | H501 | 122.2° | 122.7° |
| C39 | C50 | C02 | H501 | 118.3° | 118.7° |
| C50 | C39 | N40 | C49 | 131.9° | 91.9° |
| C39 | C50 | C02 | H021 | 154.0° | 118.8° |
| C39 | C50 | O51 | H511 | 180.0° | 176.1° |
| O51 | C50 | C02 | H501 | 120.3° | 122.7° |
| O51 | C50 | C02 | H021 | 84.5° | 122.6° |
| O51 | C50 | C39 | H391 | 39.5° | 23.8° |
| C50 | C02 | C03 | H031 | 152.1° | 94.9° |
| C02 | C50 | C39 | H391 | 84.0° | 94.9° |
| C50 | C02 | O01 | H011 | 66.3° | 61.5° |
| C02 | C50 | O51 | H511 | 62.2° | 61.4° |
| C49 | N40 | C41 | N47 | 179.8° | 180.0° |
| C49 | N40 | C39 | H391 | 7.4° | 145.8° |
| C41 | N47 | C46 | H461 | 179.5° | 179.8° |
| H021 | C02 | C03 | H031 | 92.6° | 146.4° |
| H021 | C02 | C50 | H501 | 35.7° | 0.1° |
| H021 | C02 | O01 | H011 | 59.5° | 61.1° |
| H031 | C03 | C04 | H041 | 73.1° | 67.3° |
| H031 | C03 | C04 | H042 | 166.0° | 172.7° |
| H091 | C09 | C10 | H101 | 60.2° | 180.0° |
| H091 | C09 | C10 | H102 | 177.9° | 59.9° |
| H092 | C09 | C10 | H101 | 179.9° | 59.9° |
| H092 | C09 | C10 | H102 | 62.3° | 180.0° |
| H141 | C14 | C15 | H151 | 92.1° | 60.0° |
| H141 | C14 | C15 | H152 | 28.5° | NaN° |
| H142 | C14 | C15 | H151 | 148.3° | 180.0° |
| H142 | C14 | C15 | H152 | 91.1° | 60.0° |
| H151 | C15 | C16 | H161 | 89.4° | 180.0° |
| H151 | C15 | C16 | H162 | 30.5° | 60.0° |
| H152 | C15 | C16 | H161 | 150.0° | 60.0° |
| H152 | C15 | C16 | H162 | 90.0° | 180.0° |
| H161 | C16 | C17 | H171 | 134.1° | 179.9° |
| H161 | C16 | C17 | H172 | 13.3° | 60.0° |
| H162 | C16 | C17 | H171 | 105.9° | 60.0° |
| H162 | C16 | C17 | H172 | 133.3° | 180.0° |
| H171 | C17 | C18 | H181 | 138.2° | 180.0° |
| H171 | C17 | C18 | H182 | 102.0° | 59.9° |
| H172 | C17 | C18 | H181 | 17.4° | 59.9° |
| H172 | C17 | C18 | H182 | 137.3° | 179.9° |
| H181 | C18 | N19 | H191 | 73.5° | 120.0° |
| H182 | C18 | N19 | H191 | 166.7° | 120.0° |
| H211 | C21 | C22 | H221 | 15.2° | 180.0° |
| H211 | C21 | C22 | H222 | 105.1° | 60.0° |
| H212 | C21 | C22 | H221 | 107.1° | 60.0° |
| H212 | C21 | C22 | H222 | 132.6° | 180.0° |
| H261 | C26 | C27 | H271 | 64.6° | 59.9° |
| H261 | C26 | C27 | H272 | 175.6° | 180.0° |
| H262 | C26 | C27 | H271 | 55.3° | 180.0° |
| H262 | C26 | C27 | H272 | 64.6° | 60.0° |
| H271 | C27 | C28 | H281 | 51.3° | 180.0° |
| H271 | C27 | C28 | H282 | 170.6° | 60.0° |
| H272 | C27 | C28 | H281 | 68.6° | 60.0° |
| H272 | C27 | C28 | H282 | 50.7° | 180.0° |
| H281 | C28 | C29 | H291 | 40.5° | 180.0° |
| H281 | C28 | C29 | H292 | 159.3° | 60.0° |
| H282 | C28 | C29 | H291 | 78.8° | 60.0° |
| H282 | C28 | C29 | H292 | 40.0° | 179.9° |
| H291 | C29 | C30 | H301 | 147.2° | 179.9° |
| H291 | C29 | C30 | H302 | 93.8° | 60.1° |
| H292 | C29 | C30 | H301 | 28.4° | 60.0° |
| H292 | C29 | C30 | H302 | 147.4° | 180.0° |
| H301 | C30 | N31 | H1 | 59.5° | 60.0° |
| H301 | C30 | N31 | H311 | 179.4° | 176.0° |
| H302 | C30 | N31 | H1 | 59.5° | 60.0° |
| H302 | C30 | N31 | H311 | 60.5° | 63.9° |
| H391 | C39 | C50 | H501 | 159.9° | 146.5° |
| H501 | C50 | O51 | H511 | 57.9° | 61.2° |
