GKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F53 | C28 | sing | 1.40Å | 1.37Å | |
| F54 | C28 | sing | 1.40Å | 1.35Å | |
| C28 | F55 | sing | 1.40Å | 1.36Å | |
| C28 | C26 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C05 | sing | 1.53Å | 1.54Å | |
| C29 | C26 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C26 | O50 | sing | 1.45Å | 1.42Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| O50 | C25 | sing | 1.35Å | 1.39Å | |
| N43 | C16 | doub | 1.31Å | 1.45Å | Aromatic |
| N43 | C36 | sing | 1.34Å | 1.47Å | Aromatic |
| C13 | C05 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.55Å | |
| C05 | N39 | sing | 1.47Å | 1.47Å | |
| C05 | C07 | sing | 1.50Å | 1.53Å | |
| C16 | C01 | sing | 1.40Å | 1.54Å | Aromatic |
| N39 | C06 | sing | 1.36Å | 1.44Å | |
| C12 | C04 | doub | 1.31Å | 1.34Å | |
| O56 | C07 | doub | 1.21Å | 1.19Å | |
| C35 | C36 | doub | 1.41Å | 1.56Å | Aromatic |
| C35 | C34 | sing | 1.36Å | 1.52Å | Aromatic |
| O45 | C19 | doub | 1.21Å | 1.20Å | |
| C07 | N40 | sing | 1.35Å | 1.43Å | |
| C25 | N41 | sing | 1.35Å | 1.45Å | |
| C25 | O49 | doub | 1.22Å | 1.20Å | |
| C36 | C30 | sing | 1.42Å | 1.51Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| N41 | C09 | sing | 1.46Å | 1.43Å | |
| O47 | S52 | doub | 1.42Å | 1.48Å | |
| C06 | C18 | sing | 1.51Å | 1.44Å | |
| C06 | O46 | doub | 1.21Å | 1.20Å | |
| C01 | O44 | sing | 1.36Å | 1.42Å | |
| C01 | N42 | doub | 1.32Å | 1.45Å | Aromatic |
| C34 | C32 | doub | 1.40Å | 1.52Å | Aromatic |
| C19 | N38 | sing | 1.35Å | 1.47Å | |
| C19 | C09 | sing | 1.51Å | 1.53Å | |
| C18 | N38 | sing | 1.47Å | 1.65Å | |
| C18 | C02 | sing | 1.53Å | 1.48Å | |
| N40 | S52 | sing | 1.66Å | 1.66Å | |
| C03 | C11 | sing | 1.53Å | 1.55Å | |
| O44 | C17 | sing | 1.43Å | 1.42Å | |
| N38 | C08 | sing | 1.46Å | 1.38Å | |
| C30 | N42 | sing | 1.34Å | 1.47Å | Aromatic |
| C30 | C31 | doub | 1.40Å | 1.54Å | Aromatic |
| C09 | C20 | sing | 1.53Å | 1.55Å | |
| S52 | O48 | doub | 1.42Å | 1.48Å | |
| S52 | C22 | sing | 1.81Å | 1.84Å | |
| C02 | C17 | sing | 1.54Å | 1.34Å | |
| C20 | C10 | sing | 1.53Å | 1.56Å | |
| C32 | C31 | sing | 1.38Å | 1.54Å | Aromatic |
| C32 | O51 | sing | 1.36Å | 1.42Å | |
| C17 | C08 | sing | 1.53Å | 1.63Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C11 | C21 | sing | 1.53Å | 1.55Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | C37 | sing | 1.53Å | 1.55Å | |
| C10 | C21 | sing | 1.53Å | 1.56Å | |
| O51 | C33 | sing | 1.43Å | 1.41Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| N39 | H391 | sing | 0.97Å | 1.00Å | |
| N40 | H401 | sing | 0.97Å | 1.00Å | |
| N41 | H411 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F53 | C28 | F54 | 111.5° | 109.4° |
| F53 | C28 | F55 | 108.8° | 109.4° |
| F53 | C28 | C26 | 108.0° | 109.5° |
| F54 | C28 | F55 | 110.4° | 109.5° |
| F54 | C28 | C26 | 109.1° | 109.5° |
| F55 | C28 | C26 | 108.9° | 109.5° |
| C28 | C26 | C29 | 109.0° | 109.4° |
| C28 | C26 | O50 | 104.2° | 109.5° |
| C28 | C26 | C27 | 110.4° | 109.5° |
| C13 | C14 | C05 | 60.4° | 60.1° |
| C14 | C13 | C05 | 60.3° | 59.9° |
| C14 | C13 | C12 | 120.8° | 118.5° |
| C14 | C13 | H131 | 109.7° | 117.3° |
| C13 | C14 | H142 | 119.9° | 117.4° |
| C13 | C14 | H141 | 119.9° | 117.5° |
| C14 | C05 | C13 | 59.3° | 60.0° |
| C14 | C05 | N39 | 128.5° | 118.1° |
| C14 | C05 | C07 | 107.4° | 118.0° |
| C05 | C14 | H142 | 119.9° | 117.5° |
| C05 | C14 | H141 | 119.9° | 117.5° |
| C29 | C26 | O50 | 113.1° | 109.5° |
| C29 | C26 | C27 | 110.6° | 109.5° |
| C26 | C29 | H292 | 109.5° | 109.5° |
| C26 | C29 | H293 | 109.4° | 109.5° |
| C26 | C29 | H291 | 109.5° | 109.5° |
| C15 | C16 | N43 | 121.1° | 119.6° |
| C15 | C16 | C01 | 119.7° | 119.7° |
| C16 | C15 | H151 | 109.5° | 109.4° |
| C16 | C15 | H152 | 109.5° | 109.5° |
| C16 | C15 | H153 | 109.5° | 109.4° |
| O50 | C26 | C27 | 109.4° | 109.5° |
| C26 | O50 | C25 | 121.3° | 117.0° |
| C26 | C27 | H272 | 109.5° | 109.4° |
| C26 | C27 | H273 | 109.5° | 109.5° |
| C26 | C27 | H271 | 109.5° | 109.5° |
| O50 | C25 | N41 | 113.8° | 120.1° |
| O50 | C25 | O49 | 123.5° | 120.0° |
| C16 | N43 | C36 | 120.2° | 119.8° |
| N43 | C16 | C01 | 119.2° | 120.7° |
| N43 | C36 | C35 | 120.8° | 120.9° |
| N43 | C36 | C30 | 119.9° | 119.7° |
| C05 | C13 | C12 | 136.8° | 117.2° |
| C13 | C05 | N39 | 127.0° | 116.3° |
| C13 | C05 | C07 | 108.4° | 117.8° |
| C05 | C13 | H131 | 109.5° | 117.3° |
| C13 | C12 | C04 | 123.6° | 119.2° |
| C12 | C13 | H131 | 109.5° | 115.4° |
| C13 | C12 | H121 | 118.2° | 120.4° |
| N39 | C05 | C07 | 114.6° | 115.4° |
| C05 | N39 | C06 | 124.0° | 116.0° |
| C05 | N39 | H391 | 118.0° | 122.0° |
| C05 | C07 | O56 | 123.4° | 120.0° |
| C05 | C07 | N40 | 119.4° | 120.0° |
| C16 | C01 | O44 | 119.7° | 119.7° |
| C16 | C01 | N42 | 121.0° | 120.5° |
| N39 | C06 | C18 | 118.7° | 119.7° |
| N39 | C06 | O46 | 120.4° | 120.2° |
| C06 | N39 | H391 | 118.0° | 122.0° |
| C12 | C04 | C03 | 123.5° | 119.5° |
| C12 | C04 | H041 | 118.3° | 120.3° |
| C04 | C12 | H121 | 118.2° | 120.4° |
| O56 | C07 | N40 | 117.1° | 120.0° |
| C36 | C35 | C34 | 120.1° | 120.0° |
| C35 | C36 | C30 | 119.3° | 119.4° |
| C36 | C35 | H351 | 119.9° | 120.0° |
| C35 | C34 | C32 | 120.3° | 120.8° |
| C35 | C34 | H341 | 119.8° | 119.6° |
| C34 | C35 | H351 | 119.9° | 120.1° |
| O45 | C19 | N38 | 117.7° | 119.8° |
| O45 | C19 | C09 | 122.9° | 119.8° |
| C07 | N40 | S52 | 115.9° | 120.0° |
| C07 | N40 | H401 | 122.0° | 120.0° |
| N41 | C25 | O49 | 122.6° | 120.0° |
| C25 | N41 | C09 | 122.4° | 120.0° |
| C25 | N41 | H411 | 118.8° | 119.9° |
| C36 | C30 | N42 | 120.9° | 119.6° |
| C36 | C30 | C31 | 120.7° | 119.5° |
| C04 | C03 | C11 | 109.1° | 109.7° |
| C04 | C03 | H032 | 109.5° | 109.4° |
| C04 | C03 | H031 | 109.6° | 109.3° |
| C03 | C04 | H041 | 118.3° | 120.2° |
| N41 | C09 | C19 | 110.9° | 109.5° |
| N41 | C09 | C20 | 107.5° | 109.5° |
| N41 | C09 | H091 | 111.2° | 109.5° |
| C09 | N41 | H411 | 118.8° | 120.0° |
| O47 | S52 | N40 | 113.8° | 104.3° |
| O47 | S52 | O48 | 105.3° | 121.1° |
| O47 | S52 | C22 | 111.8° | 110.5° |
| C18 | C06 | O46 | 120.8° | 120.1° |
| C06 | C18 | N38 | 98.7° | 109.1° |
| C06 | C18 | C02 | 125.4° | 110.1° |
| C06 | C18 | H181 | 110.5° | 109.9° |
| O44 | C01 | N42 | 119.3° | 119.7° |
| C01 | O44 | C17 | 112.9° | 117.0° |
| C01 | N42 | C30 | 118.8° | 119.7° |
| C34 | C32 | C31 | 119.9° | 120.7° |
| C34 | C32 | O51 | 120.9° | 119.6° |
| C32 | C34 | H341 | 119.9° | 119.6° |
| N38 | C19 | C09 | 119.4° | 120.3° |
| C19 | N38 | C18 | 125.4° | 125.1° |
| C19 | N38 | C08 | 127.5° | 126.0° |
| C19 | C09 | C20 | 107.7° | 109.4° |
| C19 | C09 | H091 | 109.9° | 109.4° |
| N38 | C18 | C02 | 101.9° | 107.8° |
| C18 | N38 | C08 | 106.7° | 108.9° |
| N38 | C18 | H181 | 107.9° | 109.9° |
| C18 | C02 | C17 | 103.8° | 106.1° |
| C18 | C02 | H021 | 110.9° | 110.1° |
| C18 | C02 | H022 | 110.9° | 110.1° |
| C02 | C18 | H181 | 110.0° | 110.1° |
| N40 | S52 | O48 | 110.6° | 104.3° |
| N40 | S52 | C22 | 108.4° | 104.4° |
| S52 | N40 | H401 | 122.1° | 120.0° |
| C03 | C11 | C21 | 109.3° | 109.3° |
| C11 | C03 | H032 | 109.6° | 109.5° |
| C11 | C03 | H031 | 109.5° | 109.5° |
| C03 | C11 | H111 | 109.5° | 109.4° |
| C03 | C11 | H112 | 109.5° | 109.5° |
| O44 | C17 | C02 | 116.2° | 110.2° |
| O44 | C17 | C08 | 99.9° | 110.2° |
| O44 | C17 | H171 | 112.4° | 110.2° |
| N38 | C08 | C17 | 99.4° | 107.8° |
| N38 | C08 | H081 | 111.9° | 109.8° |
| N38 | C08 | H082 | 111.9° | 109.8° |
| N42 | C30 | C31 | 118.4° | 120.9° |
| C30 | C31 | C32 | 119.7° | 119.5° |
| C30 | C31 | H311 | 120.1° | 120.2° |
| C09 | C20 | C10 | 110.5° | 109.6° |
| C09 | C20 | H201 | 109.2° | 109.5° |
| C09 | C20 | H202 | 109.2° | 109.4° |
| C20 | C09 | H091 | 109.6° | 109.5° |
| O48 | S52 | C22 | 106.7° | 110.6° |
| S52 | C22 | C23 | 114.7° | 117.5° |
| S52 | C22 | C24 | 116.9° | 117.5° |
| S52 | C22 | C37 | 117.8° | 115.5° |
| C02 | C17 | C08 | 104.0° | 106.0° |
| C02 | C17 | H171 | 113.6° | 110.1° |
| C17 | C02 | H021 | 110.9° | 110.1° |
| C17 | C02 | H022 | 110.9° | 110.1° |
| C20 | C10 | C21 | 107.8° | 109.5° |
| C20 | C10 | H101 | 109.9° | 109.5° |
| C20 | C10 | H102 | 109.8° | 109.5° |
| C10 | C20 | H201 | 109.2° | 109.4° |
| C10 | C20 | H202 | 109.2° | 109.4° |
| C31 | C32 | O51 | 119.2° | 119.7° |
| C32 | C31 | H311 | 120.2° | 120.2° |
| C32 | O51 | C33 | 114.1° | 117.0° |
| C08 | C17 | H171 | 109.3° | 110.2° |
| C17 | C08 | H081 | 111.9° | 109.8° |
| C17 | C08 | H082 | 111.9° | 109.8° |
| C22 | C23 | C24 | 59.7° | 60.0° |
| C23 | C22 | C24 | 60.5° | 60.0° |
| C23 | C22 | C37 | 116.2° | 117.5° |
| C22 | C23 | H231 | 120.1° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C23 | C24 | C22 | 59.9° | 60.0° |
| C23 | C24 | H241 | 120.0° | 117.6° |
| C23 | C24 | H242 | 120.0° | 117.5° |
| C24 | C23 | H231 | 120.0° | 117.5° |
| C24 | C23 | H232 | 120.1° | 117.4° |
| C11 | C21 | C10 | 108.3° | 109.5° |
| C11 | C21 | H212 | 109.8° | 109.4° |
| C11 | C21 | H211 | 109.7° | 109.5° |
| C21 | C11 | H111 | 109.5° | 109.4° |
| C21 | C11 | H112 | 109.5° | 109.5° |
| C24 | C22 | C37 | 118.1° | 117.5° |
| C22 | C24 | H241 | 120.0° | 117.5° |
| C22 | C24 | H242 | 120.0° | 117.5° |
| C22 | C37 | H372 | 109.5° | 109.5° |
| C22 | C37 | H371 | 109.5° | 109.5° |
| C22 | C37 | H373 | 109.5° | 109.4° |
| C21 | C10 | H101 | 109.9° | 109.5° |
| C21 | C10 | H102 | 109.9° | 109.4° |
| C10 | C21 | H212 | 109.7° | 109.5° |
| C10 | C21 | H211 | 109.8° | 109.4° |
| O51 | C33 | H332 | 109.5° | 109.5° |
| O51 | C33 | H333 | 109.5° | 109.5° |
| O51 | C33 | H331 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.4° | 115.5° |
| H021 | C02 | H022 | 109.5° | 110.1° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.9° |
| H111 | C11 | H112 | 109.5° | 109.6° |
| H142 | C14 | H141 | 109.5° | 115.5° |
| H231 | C23 | H232 | 109.5° | 115.6° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| H292 | C29 | H291 | 109.5° | 109.4° |
| H293 | C29 | H291 | 109.5° | 109.5° |
| H332 | C33 | H333 | 109.4° | 109.4° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H333 | C33 | H331 | 109.5° | 109.4° |
| H372 | C37 | H371 | 109.5° | 109.5° |
| H372 | C37 | H373 | 109.4° | 109.4° |
| H371 | C37 | H373 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F53 | C28 | F54 | F55 | 121.1° | 120.0° |
| F53 | C28 | F54 | C26 | 119.3° | 120.0° |
| F53 | C28 | F55 | C26 | 117.6° | 120.0° |
| F53 | C28 | C26 | C29 | 64.5° | 60.0° |
| F53 | C28 | C26 | O50 | 56.5° | 180.0° |
| F53 | C28 | C26 | C27 | 173.9° | 60.0° |
| F54 | C28 | F55 | C26 | 119.8° | 120.0° |
| F54 | C28 | C26 | C29 | 56.9° | 180.0° |
| F54 | C28 | C26 | O50 | 177.9° | 60.0° |
| F54 | C28 | C26 | C27 | 64.8° | 60.0° |
| F55 | C28 | C26 | C29 | 177.5° | 60.0° |
| F55 | C28 | C26 | O50 | 61.5° | 60.0° |
| F55 | C28 | C26 | C27 | 55.8° | 180.0° |
| C28 | C26 | C29 | O50 | 115.4° | 120.0° |
| C28 | C26 | C29 | C27 | 121.6° | 120.0° |
| C28 | C26 | O50 | C27 | 118.1° | 120.0° |
| C28 | C26 | O50 | C25 | 176.7° | 178.9° |
| C28 | C26 | C27 | H272 | 180.0° | 56.5° |
| C28 | C26 | C27 | H273 | 60.0° | 63.5° |
| C28 | C26 | C27 | H271 | 60.0° | 176.5° |
| C28 | C26 | C29 | H292 | 180.0° | 180.0° |
| C28 | C26 | C29 | H293 | 60.0° | 60.0° |
| C28 | C26 | C29 | H291 | 60.0° | 60.0° |
| C13 | C14 | C05 | H142 | 109.6° | 107.5° |
| C13 | C14 | C05 | H141 | 109.6° | 107.5° |
| C14 | C13 | C05 | C12 | 104.7° | 108.8° |
| C14 | C13 | C05 | H131 | 102.1° | 107.3° |
| C14 | C13 | C12 | H131 | 128.9° | 146.7° |
| C13 | C14 | C05 | N39 | 114.9° | 105.7° |
| C13 | C14 | C05 | C07 | 101.5° | 107.6° |
| C14 | C13 | C12 | C04 | 161.3° | 176.4° |
| C14 | C13 | C12 | H121 | 18.8° | 3.4° |
| C13 | C14 | H142 | H141 | 144.5° | 145.6° |
| C14 | C05 | N39 | C07 | 141.5° | 147.5° |
| C14 | C05 | N39 | C06 | 140.6° | 170.5° |
| C14 | C05 | C07 | O56 | 21.4° | 91.2° |
| C14 | C05 | C07 | N40 | 157.8° | 88.8° |
| C05 | C14 | H142 | H141 | 144.5° | 145.7° |
| C14 | C05 | N39 | H391 | 39.4° | 9.5° |
| C29 | C26 | O50 | C27 | 123.7° | 120.0° |
| C29 | C26 | O50 | C25 | 65.1° | 61.2° |
| C29 | C26 | C27 | H272 | 59.3° | 176.5° |
| C29 | C26 | C27 | H273 | 60.7° | 56.5° |
| C29 | C26 | C27 | H271 | 179.3° | 63.6° |
| C26 | C29 | H292 | H293 | 120.0° | 120.0° |
| C26 | C29 | H292 | H291 | 120.0° | 120.0° |
| C26 | C29 | H293 | H291 | 120.0° | 120.1° |
| C15 | C16 | N43 | C01 | 179.3° | 180.0° |
| C15 | C16 | N43 | C36 | 179.1° | 180.0° |
| C15 | C16 | C01 | O44 | 1.1° | 0.0° |
| C15 | C16 | C01 | N42 | 179.5° | 179.7° |
| C16 | C15 | H151 | H152 | 120.0° | 120.0° |
| C16 | C15 | H151 | H153 | 120.0° | 119.9° |
| C16 | C15 | H152 | H153 | 120.0° | 119.9° |
| C26 | O50 | C25 | N41 | 167.7° | 176.6° |
| C26 | O50 | C25 | O49 | 10.7° | 3.4° |
| O50 | C26 | C27 | H272 | 65.9° | 63.5° |
| O50 | C26 | C27 | H273 | 174.1° | 176.5° |
| O50 | C26 | C27 | H271 | 54.1° | 56.4° |
| O50 | C26 | C29 | H292 | 64.6° | 60.0° |
| O50 | C26 | C29 | H293 | 55.4° | 180.0° |
| O50 | C26 | C29 | H291 | 175.4° | 60.0° |
| C27 | C26 | O50 | C25 | 58.7° | 58.8° |
| C26 | C27 | H272 | H273 | 120.0° | 120.0° |
| C26 | C27 | H272 | H271 | 120.0° | 120.0° |
| C26 | C27 | H273 | H271 | 120.0° | 120.0° |
| C27 | C26 | C29 | H292 | 58.4° | 60.0° |
| C27 | C26 | C29 | H293 | 178.4° | 60.0° |
| C27 | C26 | C29 | H291 | 61.6° | 180.0° |
| O50 | C25 | N41 | O49 | 178.4° | 180.0° |
| O50 | C25 | N41 | C09 | 160.5° | 175.4° |
| O50 | C25 | N41 | H411 | 19.5° | 4.6° |
| C16 | N43 | C36 | C35 | 179.8° | 180.0° |
| C16 | N43 | C36 | C30 | 1.0° | 0.2° |
| N43 | C16 | C01 | O44 | 179.5° | 180.0° |
| N43 | C16 | C01 | N42 | 0.2° | 0.2° |
| N43 | C16 | C15 | H151 | 0.0° | 90.0° |
| N43 | C16 | C15 | H152 | 120.0° | 30.1° |
| N43 | C16 | C15 | H153 | 120.0° | 150.0° |
| C36 | N43 | C16 | C01 | 0.2° | 0.0° |
| N43 | C36 | C35 | C30 | 178.8° | 179.8° |
| N43 | C36 | C35 | C34 | 179.5° | 179.8° |
| N43 | C36 | C30 | N42 | 1.5° | 0.2° |
| N43 | C36 | C30 | C31 | 180.0° | 179.7° |
| N43 | C36 | C35 | H351 | 0.5° | 0.2° |
| C05 | C13 | C12 | H131 | 153.1° | 144.5° |
| C13 | C05 | N39 | C07 | 141.1° | 144.1° |
| C13 | C05 | N39 | C06 | 63.3° | 121.1° |
| C05 | C13 | C12 | C04 | 120.7° | 107.7° |
| C13 | C05 | C07 | O56 | 41.2° | 22.2° |
| C13 | C05 | C07 | N40 | 139.6° | 157.7° |
| C05 | C13 | C12 | H121 | 59.3° | 72.2° |
| C13 | C05 | N39 | H391 | 116.7° | 58.9° |
| C12 | C13 | C05 | N39 | 138.0° | 142.4° |
| C12 | C13 | C05 | C07 | 5.1° | 0.8° |
| C13 | C12 | C04 | H121 | 180.0° | 179.8° |
| C13 | C12 | C04 | C03 | 0.1° | 0.2° |
| C13 | C12 | C04 | H041 | 179.9° | 179.8° |
| C12 | C13 | C14 | H142 | 19.9° | 0.9° |
| C12 | C13 | C14 | H141 | 120.9° | 145.8° |
| C05 | N39 | C06 | H391 | 180.0° | 180.0° |
| N39 | C05 | C07 | O56 | 170.7° | 121.3° |
| N39 | C05 | C07 | N40 | 8.5° | 58.7° |
| C05 | N39 | C06 | C18 | 172.0° | 171.4° |
| C05 | N39 | C06 | O46 | 7.1° | 8.6° |
| N39 | C05 | C13 | H131 | 15.1° | 1.5° |
| N39 | C05 | C14 | H142 | 135.5° | 146.8° |
| N39 | C05 | C14 | H141 | 5.3° | 1.8° |
| C07 | C05 | N39 | C06 | 77.8° | 23.0° |
| C05 | C07 | O56 | N40 | 179.2° | 180.0° |
| C05 | C07 | N40 | S52 | 179.3° | 175.4° |
| C07 | C05 | C13 | H131 | 158.2° | 144.7° |
| C07 | C05 | C14 | H142 | 8.1° | 0.2° |
| C07 | C05 | C14 | H141 | 148.9° | 144.9° |
| C07 | C05 | N39 | H391 | 102.1° | 157.0° |
| C05 | C07 | N40 | H401 | 0.7° | 4.7° |
| C16 | C01 | O44 | N42 | 179.4° | 179.7° |
| C16 | C01 | O44 | C17 | 164.3° | 174.9° |
| C16 | C01 | N42 | C30 | 0.3° | 0.2° |
| C01 | C16 | C15 | H151 | 179.4° | 90.0° |
| C01 | C16 | C15 | H152 | 59.3° | 150.0° |
| C01 | C16 | C15 | H153 | 60.7° | 30.0° |
| N39 | C06 | C18 | O46 | 179.0° | 180.0° |
| N39 | C06 | C18 | N38 | 126.8° | 126.6° |
| N39 | C06 | C18 | C02 | 121.8° | 115.3° |
| N39 | C06 | C18 | H181 | 13.8° | 6.1° |
| C12 | C04 | C03 | H041 | 180.0° | 179.9° |
| C12 | C04 | C03 | C11 | 118.2° | 172.0° |
| C04 | C12 | C13 | H131 | 32.4° | 36.9° |
| C12 | C04 | C03 | H032 | 1.7° | 51.9° |
| C12 | C04 | C03 | H031 | 121.8° | 67.9° |
| O56 | C07 | N40 | S52 | 1.5° | 4.6° |
| O56 | C07 | N40 | H401 | 178.5° | 175.3° |
| C36 | C35 | C34 | H351 | 180.0° | 180.0° |
| C36 | C35 | C34 | C32 | 0.4° | 0.0° |
| C35 | C36 | C30 | N42 | 179.7° | 180.0° |
| C35 | C36 | C30 | C31 | 1.1° | 0.1° |
| C36 | C35 | C34 | H341 | 179.6° | 180.0° |
| C34 | C35 | C36 | C30 | 0.7° | 0.0° |
| C35 | C34 | C32 | H341 | 180.0° | 179.9° |
| C35 | C34 | C32 | C31 | 1.0° | 0.0° |
| C35 | C34 | C32 | O51 | 179.5° | 180.0° |
| O45 | C19 | C09 | N41 | 61.7° | 130.2° |
| O45 | C19 | N38 | C09 | 179.2° | 180.0° |
| O45 | C19 | N38 | C18 | 4.8° | 1.6° |
| O45 | C19 | N38 | C08 | 176.8° | 178.8° |
| O45 | C19 | C09 | C20 | 55.6° | 10.2° |
| O45 | C19 | C09 | H091 | 174.9° | 109.7° |
| C07 | N40 | S52 | O47 | 57.6° | 51.0° |
| C07 | N40 | S52 | H401 | 180.0° | 179.9° |
| C07 | N40 | S52 | O48 | 60.8° | 178.9° |
| C07 | N40 | S52 | C22 | 177.4° | 65.0° |
| C25 | N41 | C09 | H411 | 180.0° | 180.0° |
| C25 | N41 | C09 | C19 | 72.4° | 153.3° |
| C25 | N41 | C09 | C20 | 170.1° | 86.8° |
| C25 | N41 | C09 | H091 | 50.2° | 33.3° |
| O49 | C25 | N41 | C09 | 21.1° | 4.6° |
| O49 | C25 | N41 | H411 | 158.9° | 175.4° |
| C36 | C30 | N42 | C01 | 1.1° | 0.0° |
| C36 | C30 | N42 | C31 | 178.6° | 179.9° |
| C36 | C30 | C31 | C32 | 0.5° | 0.1° |
| C36 | C30 | C31 | H311 | 179.5° | 179.9° |
| C30 | C36 | C35 | H351 | 179.3° | 180.0° |
| C04 | C03 | C11 | H032 | 119.9° | 120.1° |
| C04 | C03 | C11 | H031 | 119.9° | 120.0° |
| C04 | C03 | C11 | C21 | 169.7° | 163.6° |
| C04 | C03 | H032 | H031 | 120.2° | 119.8° |
| C04 | C03 | C11 | H111 | 49.7° | 43.7° |
| C04 | C03 | C11 | H112 | 70.3° | 76.4° |
| C03 | C04 | C12 | H121 | 179.9° | 180.0° |
| N41 | C09 | C19 | N38 | 117.4° | 49.8° |
| N41 | C09 | C19 | C20 | 117.4° | 120.0° |
| N41 | C09 | C19 | H091 | 123.3° | 120.1° |
| N41 | C09 | C20 | H091 | 121.0° | 120.1° |
| N41 | C09 | C20 | C10 | 177.3° | 175.0° |
| N41 | C09 | C20 | H201 | 57.2° | 55.0° |
| N41 | C09 | C20 | H202 | 62.5° | 65.0° |
| O47 | S52 | N40 | O48 | 118.3° | 127.9° |
| O47 | S52 | N40 | C22 | 125.1° | 116.0° |
| O47 | S52 | O48 | C22 | 118.9° | 131.5° |
| O47 | S52 | C22 | C23 | 30.9° | 0.2° |
| O47 | S52 | C22 | C24 | 37.1° | 68.4° |
| O47 | S52 | C22 | C37 | 173.1° | 145.9° |
| O47 | S52 | N40 | H401 | 122.4° | 128.9° |
| C06 | C18 | N38 | C19 | 43.9° | 41.9° |
| C06 | C18 | N38 | C02 | 129.2° | 119.5° |
| C06 | C18 | N38 | H181 | 115.0° | 120.5° |
| C06 | C18 | C02 | H181 | 135.8° | 121.3° |
| C06 | C18 | N38 | C08 | 129.5° | 137.8° |
| C06 | C18 | C02 | C17 | 141.4° | 129.2° |
| C06 | C18 | C02 | H021 | 22.3° | 111.6° |
| C06 | C18 | C02 | H022 | 99.5° | 10.1° |
| C18 | C06 | N39 | H391 | 8.1° | 8.7° |
| O46 | C06 | C18 | N38 | 52.3° | 53.4° |
| O46 | C06 | C18 | C02 | 59.2° | 64.7° |
| O46 | C06 | C18 | H181 | 165.2° | 173.9° |
| O46 | C06 | N39 | H391 | 172.9° | 171.3° |
| O44 | C01 | N42 | C30 | 179.1° | 180.0° |
| C01 | O44 | C17 | C02 | 81.5° | 156.7° |
| C01 | O44 | C17 | C08 | 167.4° | 86.8° |
| C01 | O44 | C17 | H171 | 51.7° | 35.0° |
| N42 | C01 | O44 | C17 | 16.3° | 5.4° |
| C01 | N42 | C30 | C31 | 179.7° | 180.0° |
| C34 | C32 | C31 | C30 | 0.6° | 0.0° |
| C34 | C32 | C31 | O51 | 178.5° | 180.0° |
| C34 | C32 | O51 | C33 | 174.8° | 0.0° |
| C34 | C32 | C31 | H311 | 179.4° | 180.0° |
| C32 | C34 | C35 | H351 | 179.7° | 180.0° |
| C19 | N38 | C18 | C08 | 173.4° | 179.7° |
| C19 | N38 | C18 | C02 | 173.1° | 161.4° |
| N38 | C19 | C09 | C20 | 125.2° | 169.8° |
| C19 | N38 | C08 | C17 | 162.2° | 160.9° |
| C19 | N38 | C08 | H081 | 43.9° | 41.3° |
| C19 | N38 | C08 | H082 | 79.5° | 79.6° |
| N38 | C19 | C09 | H091 | 5.9° | 70.3° |
| C19 | N38 | C18 | H181 | 71.1° | 78.6° |
| C09 | C19 | N38 | C18 | 176.0° | 178.4° |
| C09 | C19 | N38 | C08 | 4.0° | 1.2° |
| C19 | C09 | C20 | H091 | 119.5° | 119.9° |
| C19 | C09 | C20 | C10 | 63.1° | 55.0° |
| C19 | C09 | C20 | H201 | 176.8° | 65.0° |
| C19 | C09 | C20 | H202 | 57.1° | 175.0° |
| C19 | C09 | N41 | H411 | 107.6° | 26.7° |
| N38 | C18 | C02 | H181 | 114.3° | 119.8° |
| N38 | C18 | C02 | C17 | 31.5° | 10.3° |
| C18 | N38 | C08 | C17 | 24.6° | 18.8° |
| N38 | C18 | C02 | H021 | 87.6° | 129.5° |
| N38 | C18 | C02 | H022 | 150.6° | 108.8° |
| C18 | N38 | C08 | H081 | 142.9° | 138.4° |
| C18 | N38 | C08 | H082 | 93.8° | 100.7° |
| C18 | C02 | C17 | O44 | 60.5° | 120.0° |
| C02 | C18 | N38 | C08 | 0.3° | 18.2° |
| C18 | C02 | C17 | H021 | 119.1° | 119.2° |
| C18 | C02 | C17 | H022 | 119.1° | 119.2° |
| C18 | C02 | C17 | C08 | 48.1° | 0.9° |
| C18 | C02 | C17 | H171 | 166.8° | 118.2° |
| C18 | C02 | H021 | H022 | 122.6° | 121.6° |
| N40 | S52 | O48 | C22 | 117.7° | 111.7° |
| N40 | S52 | C22 | C23 | 95.4° | 111.4° |
| N40 | S52 | C22 | C24 | 163.4° | 180.0° |
| N40 | S52 | C22 | C37 | 46.9° | 34.3° |
| C03 | C11 | C21 | H111 | 120.0° | 119.9° |
| C03 | C11 | C21 | H112 | 119.9° | 120.0° |
| C03 | C11 | C21 | C10 | 76.0° | 76.9° |
| C03 | C11 | C21 | H212 | 43.8° | 163.0° |
| C03 | C11 | C21 | H211 | 164.1° | 43.1° |
| C11 | C03 | H032 | H031 | 120.2° | 120.0° |
| C11 | C03 | C04 | H041 | 61.8° | 7.9° |
| C03 | C11 | H111 | H112 | 120.0° | 120.1° |
| O44 | C17 | C08 | N38 | 73.0° | 131.0° |
| O44 | C17 | C02 | C08 | 108.6° | 119.2° |
| O44 | C17 | C02 | H171 | 132.7° | 121.7° |
| O44 | C17 | C08 | H171 | 118.0° | 121.7° |
| O44 | C17 | C02 | H021 | 179.6° | 0.8° |
| O44 | C17 | C02 | H022 | 58.6° | 120.8° |
| O44 | C17 | C08 | H081 | 45.4° | 109.5° |
| O44 | C17 | C08 | H082 | 168.7° | 11.4° |
| N38 | C08 | C17 | C02 | 47.3° | 11.8° |
| N38 | C08 | C17 | H081 | 118.4° | 119.6° |
| N38 | C08 | C17 | H082 | 118.3° | 119.5° |
| N38 | C08 | C17 | H171 | 169.0° | 107.3° |
| N38 | C08 | H081 | H082 | 124.7° | 120.8° |
| C08 | N38 | C18 | H181 | 115.5° | 101.7° |
| N42 | C30 | C31 | C32 | 179.1° | 180.0° |
| N42 | C30 | C31 | H311 | 0.9° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | O51 | 179.1° | 180.0° |
| C09 | C20 | C10 | H201 | 120.1° | 120.0° |
| C09 | C20 | C10 | H202 | 120.1° | 120.0° |
| C09 | C20 | C10 | C21 | 172.5° | 145.3° |
| C09 | C20 | C10 | H101 | 52.8° | 25.3° |
| C09 | C20 | C10 | H102 | 67.8° | 94.7° |
| C09 | C20 | H201 | H202 | 119.5° | 120.0° |
| C20 | C09 | N41 | H411 | 9.9° | 93.2° |
| O48 | S52 | C22 | C23 | 145.5° | 137.0° |
| O48 | S52 | C22 | C24 | 77.5° | 68.4° |
| O48 | S52 | C22 | C37 | 72.3° | 77.3° |
| O48 | S52 | N40 | H401 | 119.2° | 1.0° |
| S52 | C22 | C23 | C24 | 108.2° | 107.5° |
| S52 | C22 | C23 | C37 | 142.9° | 145.0° |
| S52 | C22 | C24 | C37 | 149.7° | 145.0° |
| S52 | C22 | C24 | H241 | 5.0° | 144.9° |
| S52 | C22 | C24 | H242 | 146.1° | 0.0° |
| S52 | C22 | C23 | H231 | 1.2° | 0.0° |
| S52 | C22 | C23 | H232 | 142.4° | 145.1° |
| S52 | C22 | C37 | H372 | 180.0° | 154.4° |
| S52 | C22 | C37 | H371 | 60.0° | 34.3° |
| S52 | C22 | C37 | H373 | 60.0° | 85.6° |
| C22 | S52 | N40 | H401 | 2.6° | 115.0° |
| C02 | C17 | C08 | H171 | 121.6° | 119.1° |
| C17 | C02 | H021 | H022 | 122.6° | 121.6° |
| C02 | C17 | C08 | H081 | 165.7° | 131.4° |
| C02 | C17 | C08 | H082 | 71.0° | 107.7° |
| C17 | C02 | C18 | H181 | 82.8° | 109.5° |
| C20 | C10 | C21 | C11 | 110.2° | 164.4° |
| C20 | C10 | C21 | H101 | 119.7° | 120.1° |
| C20 | C10 | C21 | H102 | 119.7° | 120.0° |
| C20 | C10 | H101 | H102 | 120.7° | 120.0° |
| C10 | C20 | H201 | H202 | 119.6° | 119.9° |
| C20 | C10 | C21 | H212 | 9.7° | 75.6° |
| C20 | C10 | C21 | H211 | 130.0° | 44.4° |
| C10 | C20 | C09 | H091 | 56.4° | 64.9° |
| C31 | C32 | O51 | C33 | 3.6° | 180.0° |
| C31 | C32 | C34 | H341 | 179.0° | 180.0° |
| O51 | C32 | C31 | H311 | 0.9° | 0.0° |
| C32 | O51 | C33 | H332 | 180.0° | 60.0° |
| C32 | O51 | C33 | H333 | 60.0° | 60.0° |
| C32 | O51 | C33 | H331 | 60.0° | 180.0° |
| O51 | C32 | C34 | H341 | 0.5° | 0.0° |
| C08 | C17 | C02 | H021 | 71.0° | 118.3° |
| C08 | C17 | C02 | H022 | 167.2° | 120.0° |
| C17 | C08 | H081 | H082 | 124.7° | 120.9° |
| C22 | C23 | C24 | H231 | 109.4° | 107.5° |
| C22 | C23 | C24 | H232 | 109.4° | 107.5° |
| C23 | C22 | C24 | C37 | 105.9° | 107.5° |
| C22 | C23 | C24 | H241 | 109.4° | 107.4° |
| C22 | C23 | C24 | H242 | 109.4° | 107.4° |
| C22 | C23 | H231 | H232 | 144.9° | 145.7° |
| C23 | C22 | C37 | H372 | 38.3° | 8.7° |
| C23 | C22 | C37 | H371 | 81.7° | 111.4° |
| C23 | C22 | C37 | H373 | 158.3° | 128.7° |
| C23 | C24 | H241 | H242 | 144.8° | 145.8° |
| C24 | C23 | H231 | H232 | 144.9° | 145.6° |
| C11 | C21 | C10 | H212 | 119.8° | 120.0° |
| C11 | C21 | C10 | H211 | 119.8° | 120.0° |
| C11 | C21 | C10 | H101 | 9.6° | 44.3° |
| C11 | C21 | C10 | H102 | 130.1° | 75.6° |
| C11 | C21 | H212 | H211 | 120.5° | 120.0° |
| C21 | C11 | C03 | H032 | 70.4° | 43.5° |
| C21 | C11 | C03 | H031 | 49.8° | 76.4° |
| C21 | C11 | H111 | H112 | 120.1° | 120.1° |
| C22 | C24 | H241 | H242 | 144.8° | 145.5° |
| C24 | C22 | C37 | H372 | 30.6° | 59.9° |
| C24 | C22 | C37 | H371 | 150.6° | 180.0° |
| C24 | C22 | C37 | H373 | 89.4° | 60.0° |
| C37 | C22 | C24 | H241 | 144.7° | 0.1° |
| C37 | C22 | C24 | H242 | 3.6° | 145.0° |
| C37 | C22 | C23 | H231 | 141.7° | 145.0° |
| C37 | C22 | C23 | H232 | 0.4° | 0.1° |
| C22 | C37 | H372 | H371 | 120.0° | 120.1° |
| C22 | C37 | H372 | H373 | 120.0° | 120.0° |
| C22 | C37 | H371 | H373 | 120.0° | 120.0° |
| C21 | C10 | H101 | H102 | 120.8° | 119.9° |
| C21 | C10 | C20 | H201 | 67.4° | 25.3° |
| C21 | C10 | C20 | H202 | 52.4° | 94.7° |
| C10 | C21 | H212 | H211 | 120.5° | 120.0° |
| C10 | C21 | C11 | H111 | 164.0° | 43.0° |
| C10 | C21 | C11 | H112 | 43.9° | 163.1° |
| O51 | C33 | H332 | H333 | 120.0° | 120.0° |
| O51 | C33 | H332 | H331 | 120.0° | 120.0° |
| O51 | C33 | H333 | H331 | 120.0° | 120.0° |
| H101 | C10 | C20 | H201 | 172.9° | 94.8° |
| H101 | C10 | C20 | H202 | 67.4° | 145.3° |
| H101 | C10 | C21 | H212 | 129.4° | 164.3° |
| H101 | C10 | C21 | H211 | 110.3° | 75.7° |
| H102 | C10 | C20 | H201 | 52.4° | 145.3° |
| H102 | C10 | C20 | H202 | 172.1° | 25.3° |
| H102 | C10 | C21 | H212 | 110.0° | 44.4° |
| H102 | C10 | C21 | H211 | 10.3° | 164.4° |
| H131 | C13 | C12 | H121 | 147.6° | 143.3° |
| H131 | C13 | C14 | H142 | 148.7° | 145.2° |
| H131 | C13 | C14 | H141 | 7.8° | 0.3° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| H171 | C17 | C02 | H021 | 47.7° | 122.6° |
| H171 | C17 | C02 | H022 | 74.1° | 0.9° |
| H171 | C17 | C08 | H081 | 72.7° | 12.3° |
| H171 | C17 | C08 | H082 | 50.6° | 133.2° |
| H201 | C20 | C09 | H091 | 63.8° | 175.1° |
| H202 | C20 | C09 | H091 | 176.5° | 55.1° |
| H212 | C21 | C11 | H111 | 76.2° | 77.1° |
| H212 | C21 | C11 | H112 | 163.7° | 43.0° |
| H211 | C21 | C11 | H111 | 44.1° | 162.9° |
| H211 | C21 | C11 | H112 | 75.9° | 76.9° |
| H241 | C24 | C23 | H231 | 0.0° | 145.0° |
| H241 | C24 | C23 | H232 | 141.2° | 0.1° |
| H242 | C24 | C23 | H231 | 141.2° | 0.1° |
| H242 | C24 | C23 | H232 | 0.1° | 145.1° |
| H021 | C02 | C18 | H181 | 158.1° | 9.7° |
| H022 | C02 | C18 | H181 | 36.3° | 131.3° |
| H032 | C03 | C04 | H041 | 178.3° | 128.0° |
| H032 | C03 | C11 | H111 | 169.6° | 76.4° |
| H032 | C03 | C11 | H112 | 49.6° | 163.5° |
| H031 | C03 | C04 | H041 | 58.2° | 112.1° |
| H031 | C03 | C11 | H111 | 70.2° | 163.7° |
| H031 | C03 | C11 | H112 | 169.8° | 43.6° |
| H041 | C04 | C12 | H121 | 0.1° | 0.1° |
| H091 | C09 | N41 | H411 | 129.9° | 146.7° |
| H272 | C27 | H273 | H271 | 120.0° | 120.0° |
| H292 | C29 | H293 | H291 | 120.0° | 119.9° |
| H332 | C33 | H333 | H331 | 120.0° | 120.0° |
| H341 | C34 | C35 | H351 | 0.4° | 0.1° |
| H372 | C37 | H371 | H373 | 120.0° | 119.9° |
