X31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | O05 | sing | 1.43Å | 1.40Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| N09 | C08 | sing | 1.47Å | 1.22Å | |
| C10 | N09 | sing | 1.47Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O05 | C04 | sing | 1.36Å | 1.41Å | |
| C15 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.36Å | Aromatic |
| C20 | N19 | sing | 1.48Å | 1.45Å | |
| C21 | C20 | sing | 1.54Å | 1.53Å | |
| C22 | C21 | sing | 1.56Å | 1.52Å | |
| C23 | C22 | sing | 1.54Å | 1.53Å | |
| C24 | C23 | sing | 1.55Å | 1.53Å | |
| C25 | C24 | sing | 1.58Å | 1.53Å | |
| C26 | C25 | sing | 1.55Å | 1.53Å | |
| C27 | C26 | sing | 1.54Å | 1.53Å | |
| N19 | C18 | sing | 1.38Å | 1.49Å | |
| N28 | C18 | sing | 1.33Å | 1.38Å | Aromatic |
| C29 | N28 | doub | 1.33Å | 1.33Å | Aromatic |
| N30 | C29 | sing | 1.38Å | 1.46Å | |
| C31 | N30 | sing | 1.47Å | 1.46Å | |
| C32 | N30 | sing | 1.47Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.49Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| N35 | C34 | sing | 1.47Å | 1.51Å | |
| C37 | C36 | sing | 1.51Å | 1.53Å | |
| O38 | C36 | doub | 1.21Å | 1.19Å | |
| C36 | N35 | sing | 1.35Å | 1.50Å | |
| C39 | N35 | sing | 1.47Å | 1.50Å | |
| C40 | C39 | sing | 1.53Å | 1.53Å | |
| N17 | C16 | sing | 1.34Å | 1.37Å | Aromatic |
| C41 | C16 | sing | 1.42Å | 1.35Å | Aromatic |
| C42 | C41 | doub | 1.40Å | 1.44Å | Aromatic |
| C03 | C42 | sing | 1.37Å | 1.40Å | Aromatic |
| N09 | C14 | sing | 1.47Å | 1.43Å | |
| N19 | C27 | sing | 1.50Å | 1.44Å | |
| C29 | C41 | sing | 1.42Å | 1.41Å | Aromatic |
| C32 | C40 | sing | 1.53Å | 1.48Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.4° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.4° | 109.5° |
| O02 | C03 | C04 | 117.8° | 119.6° |
| O02 | C03 | C42 | 121.5° | 119.6° |
| C03 | C04 | O05 | 117.3° | 119.7° |
| C03 | C04 | C15 | 120.9° | 120.7° |
| C04 | C03 | C42 | 120.7° | 120.7° |
| O05 | C06 | C07 | 104.4° | 109.4° |
| C06 | O05 | C04 | 113.2° | 117.0° |
| O05 | C06 | H061 | 110.7° | 109.5° |
| O05 | C06 | H062 | 110.8° | 109.5° |
| C06 | C07 | C08 | 113.2° | 109.5° |
| C07 | C06 | H061 | 110.7° | 109.4° |
| C07 | C06 | H062 | 110.7° | 109.5° |
| C06 | C07 | H072 | 108.5° | 109.5° |
| C06 | C07 | H071 | 108.5° | 109.5° |
| C07 | C08 | N09 | 111.1° | 109.4° |
| C08 | C07 | H072 | 108.5° | 109.4° |
| C08 | C07 | H071 | 108.5° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.5° |
| C07 | C08 | H082 | 109.0° | 109.5° |
| C08 | N09 | C10 | 113.0° | 111.0° |
| C08 | N09 | C14 | 109.6° | 111.0° |
| N09 | C08 | H081 | 109.1° | 109.5° |
| N09 | C08 | H082 | 109.1° | 109.5° |
| N09 | C10 | C11 | 112.6° | 109.5° |
| C10 | N09 | C14 | 109.5° | 111.2° |
| N09 | C10 | H102 | 108.7° | 109.5° |
| N09 | C10 | H101 | 108.7° | 109.4° |
| C10 | C11 | C12 | 115.4° | 109.3° |
| C11 | C10 | H102 | 108.7° | 109.5° |
| C11 | C10 | H101 | 108.7° | 109.4° |
| C10 | C11 | H111 | 108.0° | 109.5° |
| C10 | C11 | H112 | 108.0° | 109.5° |
| C11 | C12 | C13 | 115.8° | 109.1° |
| C12 | C11 | H111 | 108.0° | 109.5° |
| C12 | C11 | H112 | 108.0° | 109.5° |
| C11 | C12 | H121 | 107.9° | 109.5° |
| C11 | C12 | H122 | 107.9° | 109.5° |
| C12 | C13 | C14 | 114.0° | 109.3° |
| C12 | C13 | H132 | 108.4° | 109.5° |
| C12 | C13 | H131 | 108.3° | 109.5° |
| C13 | C12 | H121 | 107.8° | 109.5° |
| C13 | C12 | H122 | 107.8° | 109.5° |
| C13 | C14 | N09 | 108.0° | 109.5° |
| C14 | C13 | H132 | 108.3° | 109.5° |
| C14 | C13 | H131 | 108.3° | 109.5° |
| C13 | C14 | H141 | 109.9° | 109.5° |
| C13 | C14 | H142 | 109.9° | 109.5° |
| O05 | C04 | C15 | 121.8° | 119.7° |
| C04 | C15 | C16 | 118.7° | 119.5° |
| C04 | C15 | H151 | 120.6° | 120.3° |
| C15 | C16 | N17 | 118.3° | 121.8° |
| C15 | C16 | C41 | 120.8° | 119.5° |
| C16 | C15 | H151 | 120.6° | 120.2° |
| N17 | C18 | N19 | 118.3° | 118.6° |
| N17 | C18 | N28 | 119.1° | 122.7° |
| C18 | N17 | C16 | 120.4° | 120.4° |
| N19 | C20 | C21 | 118.1° | 116.4° |
| C20 | N19 | C18 | 107.1° | 123.4° |
| C20 | N19 | C27 | 139.2° | 113.2° |
| N19 | C20 | H201 | 107.3° | 108.1° |
| N19 | C20 | H202 | 107.3° | 108.1° |
| C20 | C21 | C22 | 117.7° | 105.8° |
| C21 | C20 | H201 | 107.3° | 108.1° |
| C21 | C20 | H202 | 107.3° | 108.0° |
| C20 | C21 | H211 | 107.4° | 110.2° |
| C20 | C21 | H212 | 107.4° | 110.2° |
| C21 | C22 | C23 | 109.3° | 107.1° |
| C22 | C21 | H211 | 107.4° | 110.2° |
| C22 | C21 | H212 | 107.3° | 110.2° |
| C21 | C22 | H222 | 109.5° | 109.9° |
| C21 | C22 | H221 | 109.5° | 109.9° |
| C22 | C23 | C24 | 112.9° | 117.1° |
| C23 | C22 | H222 | 109.5° | 109.9° |
| C23 | C22 | H221 | 109.5° | 110.0° |
| C22 | C23 | H232 | 108.6° | 107.9° |
| C22 | C23 | H231 | 108.6° | 107.9° |
| C23 | C24 | C25 | 114.5° | 104.7° |
| C23 | C24 | H241 | 108.2° | 110.4° |
| C23 | C24 | H242 | 108.2° | 110.4° |
| C24 | C23 | H232 | 108.6° | 107.9° |
| C24 | C23 | H231 | 108.6° | 107.9° |
| C24 | C25 | C26 | 114.2° | 104.3° |
| C25 | C24 | H241 | 108.2° | 110.4° |
| C25 | C24 | H242 | 108.2° | 110.5° |
| C24 | C25 | H251 | 108.3° | 110.4° |
| C24 | C25 | H252 | 108.3° | 110.4° |
| C25 | C26 | C27 | 112.9° | 115.8° |
| C25 | C26 | H261 | 108.6° | 108.2° |
| C25 | C26 | H262 | 108.6° | 108.2° |
| C26 | C25 | H251 | 108.3° | 110.5° |
| C26 | C25 | H252 | 108.3° | 110.5° |
| C26 | C27 | N19 | 108.8° | 107.3° |
| C27 | C26 | H261 | 108.6° | 108.2° |
| C27 | C26 | H262 | 108.6° | 108.0° |
| C26 | C27 | H272 | 109.6° | 109.9° |
| C26 | C27 | H271 | 109.6° | 109.9° |
| N19 | C18 | N28 | 122.6° | 118.6° |
| C18 | N19 | C27 | 113.7° | 123.4° |
| C18 | N28 | C29 | 120.7° | 121.4° |
| N28 | C29 | N30 | 120.9° | 120.8° |
| N28 | C29 | C41 | 120.6° | 118.4° |
| C29 | N30 | C31 | 107.6° | 111.0° |
| C29 | N30 | C32 | 126.1° | 111.0° |
| N30 | C29 | C41 | 118.4° | 120.8° |
| C31 | N30 | C32 | 126.4° | 111.0° |
| N30 | C31 | H312 | 109.5° | 109.4° |
| N30 | C31 | H311 | 109.5° | 109.5° |
| N30 | C31 | H313 | 109.5° | 109.4° |
| N30 | C32 | C33 | 105.0° | 109.5° |
| N30 | C32 | C40 | 113.1° | 109.4° |
| N30 | C32 | H321 | 106.9° | 109.5° |
| C32 | C33 | C34 | 117.5° | 109.3° |
| C33 | C32 | C40 | 116.9° | 109.6° |
| C33 | C32 | H321 | 107.2° | 109.5° |
| C32 | C33 | H332 | 107.4° | 109.5° |
| C32 | C33 | H331 | 107.5° | 109.5° |
| C33 | C34 | N35 | 113.2° | 108.8° |
| C34 | C33 | H332 | 107.5° | 109.5° |
| C34 | C33 | H331 | 107.4° | 109.6° |
| C33 | C34 | H342 | 108.5° | 109.6° |
| C33 | C34 | H341 | 108.5° | 109.6° |
| C34 | N35 | C36 | 129.4° | 120.6° |
| C34 | N35 | C39 | 107.9° | 118.7° |
| N35 | C34 | H342 | 108.5° | 109.6° |
| N35 | C34 | H341 | 108.5° | 109.8° |
| C37 | C36 | O38 | 115.2° | 120.0° |
| C37 | C36 | N35 | 123.5° | 120.0° |
| C36 | C37 | H372 | 109.5° | 109.5° |
| C36 | C37 | H373 | 109.5° | 109.5° |
| C36 | C37 | H371 | 109.4° | 109.4° |
| O38 | C36 | N35 | 121.3° | 120.0° |
| C36 | N35 | C39 | 122.7° | 120.6° |
| N35 | C39 | C40 | 117.7° | 108.8° |
| N35 | C39 | H392 | 107.3° | 109.7° |
| N35 | C39 | H391 | 107.4° | 109.5° |
| C39 | C40 | C32 | 119.0° | 109.3° |
| C40 | C39 | H392 | 107.4° | 109.6° |
| C40 | C39 | H391 | 107.4° | 109.7° |
| C39 | C40 | H401 | 107.0° | 109.5° |
| C39 | C40 | H402 | 107.1° | 109.5° |
| N17 | C16 | C41 | 120.9° | 118.8° |
| C16 | C41 | C42 | 120.7° | 119.9° |
| C16 | C41 | C29 | 118.2° | 118.3° |
| C41 | C42 | C03 | 118.2° | 119.7° |
| C42 | C41 | C29 | 121.1° | 121.9° |
| C41 | C42 | H421 | 120.9° | 120.1° |
| C03 | C42 | H421 | 120.9° | 120.2° |
| N09 | C14 | H141 | 109.8° | 109.4° |
| N09 | C14 | H142 | 109.8° | 109.5° |
| N19 | C27 | H272 | 109.6° | 109.9° |
| N19 | C27 | H271 | 109.6° | 109.9° |
| C40 | C32 | H321 | 107.2° | 109.4° |
| C32 | C40 | H401 | 107.0° | 109.5° |
| C32 | C40 | H402 | 107.0° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 107.9° |
| H211 | C21 | H212 | 109.5° | 110.2° |
| H222 | C22 | H221 | 109.5° | 109.9° |
| H241 | C24 | H242 | 109.5° | 110.4° |
| H261 | C26 | H262 | 109.5° | 108.2° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 107.7° |
| H251 | C25 | H252 | 109.4° | 110.6° |
| H272 | C27 | H271 | 109.4° | 109.9° |
| H312 | C31 | H311 | 109.4° | 109.5° |
| H312 | C31 | H313 | 109.4° | 109.5° |
| H311 | C31 | H313 | 109.4° | 109.5° |
| H332 | C33 | H331 | 109.4° | 109.5° |
| H342 | C34 | H341 | 109.5° | 109.6° |
| H372 | C37 | H373 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 109.4° |
| H373 | C37 | H371 | 109.5° | 109.5° |
| H392 | C39 | H391 | 109.5° | 109.6° |
| H401 | C40 | H402 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 97.6° | 179.5° |
| C01 | O02 | C03 | C42 | 82.1° | 0.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C03 | C04 | C42 | 179.8° | 179.5° |
| O02 | C03 | C04 | O05 | 0.4° | 0.0° |
| O02 | C03 | C04 | C15 | 179.7° | 179.9° |
| O02 | C03 | C42 | C41 | 179.5° | 180.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 180.0° |
| O02 | C03 | C42 | H421 | 0.5° | 0.4° |
| C03 | C04 | O05 | C06 | 127.6° | 180.0° |
| C03 | C04 | O05 | C15 | 179.9° | 180.0° |
| C03 | C04 | C15 | C16 | 0.1° | 0.3° |
| C04 | C03 | C42 | C41 | 0.2° | 0.4° |
| C03 | C04 | C15 | H151 | 179.9° | 180.0° |
| C04 | C03 | C42 | H421 | 179.8° | 180.0° |
| O05 | C06 | C07 | H061 | 119.2° | 119.9° |
| O05 | C06 | C07 | H062 | 119.2° | 120.0° |
| O05 | C06 | C07 | C08 | 89.8° | 179.9° |
| C06 | O05 | C04 | C15 | 52.4° | 0.0° |
| O05 | C06 | H061 | H062 | 122.4° | 120.1° |
| O05 | C06 | C07 | H072 | 30.7° | 60.0° |
| O05 | C06 | C07 | H071 | 149.6° | 60.0° |
| C06 | C07 | C08 | H072 | 120.5° | 120.0° |
| C06 | C07 | C08 | H071 | 120.5° | 120.0° |
| C06 | C07 | C08 | N09 | 30.7° | 180.0° |
| C07 | C06 | O05 | C04 | 169.2° | 180.0° |
| C07 | C06 | H061 | H062 | 122.3° | 120.0° |
| C06 | C07 | H072 | H071 | 118.3° | 120.0° |
| C06 | C07 | C08 | H081 | 89.6° | 60.0° |
| C06 | C07 | C08 | H082 | 150.9° | 60.0° |
| C07 | C08 | N09 | H081 | 120.2° | 120.0° |
| C07 | C08 | N09 | H082 | 120.2° | 120.0° |
| C07 | C08 | N09 | C10 | 127.8° | 170.0° |
| C07 | C08 | N09 | C14 | 109.8° | 65.9° |
| C08 | C07 | C06 | H061 | 151.0° | 60.0° |
| C08 | C07 | C06 | H062 | 29.4° | 60.0° |
| C08 | C07 | H072 | H071 | 118.3° | 120.0° |
| C07 | C08 | H081 | H082 | 119.2° | 120.0° |
| C08 | N09 | C10 | C14 | 122.4° | 124.1° |
| C08 | N09 | C10 | C11 | 168.2° | 174.2° |
| C08 | N09 | C14 | C13 | 163.7° | 174.2° |
| C08 | N09 | C10 | H102 | 71.4° | 65.8° |
| C08 | N09 | C10 | H101 | 47.7° | 54.2° |
| N09 | C08 | C07 | H072 | 151.2° | 60.1° |
| N09 | C08 | C07 | H071 | 89.9° | 59.9° |
| N09 | C08 | H081 | H082 | 119.3° | 120.1° |
| C08 | N09 | C14 | H141 | 43.9° | 54.2° |
| C08 | N09 | C14 | H142 | 76.5° | 65.8° |
| N09 | C10 | C11 | H102 | 120.5° | 120.0° |
| N09 | C10 | C11 | H101 | 120.5° | 120.0° |
| N09 | C10 | C11 | C12 | 10.1° | 59.2° |
| C10 | N09 | C14 | C13 | 71.9° | 61.8° |
| N09 | C10 | H102 | H101 | 118.6° | 120.0° |
| C10 | N09 | C08 | H081 | 7.6° | 50.0° |
| C10 | N09 | C08 | H082 | 111.9° | 70.0° |
| N09 | C10 | C11 | H111 | 130.9° | 60.8° |
| N09 | C10 | C11 | H112 | 110.8° | 179.2° |
| C10 | N09 | C14 | H141 | 168.3° | 178.2° |
| C10 | N09 | C14 | H142 | 47.9° | 58.3° |
| C10 | C11 | C12 | H111 | 120.9° | 120.0° |
| C10 | C11 | C12 | H112 | 120.9° | 119.9° |
| C10 | C11 | C12 | C13 | 40.3° | 57.7° |
| C11 | C10 | N09 | C14 | 45.8° | 61.7° |
| C11 | C10 | H102 | H101 | 118.6° | 120.0° |
| C10 | C11 | H111 | H112 | 117.3° | 120.1° |
| C10 | C11 | C12 | H121 | 80.6° | 62.2° |
| C10 | C11 | C12 | H122 | 161.2° | 177.6° |
| C11 | C12 | C13 | H121 | 120.9° | 119.9° |
| C11 | C12 | C13 | H122 | 120.9° | 119.9° |
| C11 | C12 | C13 | C14 | 14.4° | 57.7° |
| C12 | C11 | C10 | H102 | 110.4° | 60.8° |
| C12 | C11 | C10 | H101 | 130.5° | 179.2° |
| C11 | C12 | C13 | H132 | 135.1° | 62.3° |
| C11 | C12 | C13 | H131 | 106.2° | 177.7° |
| C12 | C11 | H111 | H112 | 117.3° | 120.1° |
| C11 | C12 | H121 | H122 | 117.1° | 120.2° |
| C12 | C13 | C14 | H132 | 120.7° | 120.0° |
| C12 | C13 | C14 | H131 | 120.7° | 120.0° |
| C12 | C13 | C14 | N09 | 40.4° | 59.2° |
| C12 | C13 | H132 | H131 | 117.9° | 120.1° |
| C13 | C12 | C11 | H111 | 161.1° | 62.3° |
| C13 | C12 | C11 | H112 | 80.6° | 177.6° |
| C13 | C12 | H121 | H122 | 117.1° | 120.2° |
| C12 | C13 | C14 | H141 | 160.2° | 179.2° |
| C12 | C13 | C14 | H142 | 79.3° | 60.8° |
| C13 | C14 | N09 | H141 | 119.8° | 120.0° |
| C13 | C14 | N09 | H142 | 119.8° | 120.0° |
| C14 | C13 | H132 | H131 | 117.9° | 120.1° |
| C14 | C13 | C12 | H121 | 106.5° | 62.2° |
| C14 | C13 | C12 | H122 | 135.4° | 177.5° |
| C13 | C14 | H141 | H142 | 120.7° | 120.0° |
| O05 | C04 | C15 | C16 | 180.0° | 179.7° |
| O05 | C04 | C03 | C42 | 179.8° | 179.5° |
| O05 | C04 | C15 | H151 | 0.0° | 0.0° |
| C04 | O05 | C06 | H061 | 71.6° | 60.1° |
| C04 | O05 | C06 | H062 | 50.0° | 60.0° |
| C04 | C15 | C16 | H151 | 180.0° | 179.7° |
| C04 | C15 | C16 | N17 | 179.8° | 180.0° |
| C04 | C15 | C16 | C41 | 0.2° | 0.0° |
| C15 | C04 | C03 | C42 | 0.1° | 0.5° |
| C15 | C16 | N17 | C18 | 179.2° | 179.9° |
| C15 | C16 | N17 | C41 | 179.6° | 180.0° |
| C15 | C16 | C41 | C42 | 0.1° | 0.1° |
| C15 | C16 | C41 | C29 | 178.8° | 179.9° |
| N17 | C18 | N19 | C20 | 77.0° | 0.0° |
| N17 | C18 | N19 | N28 | 177.6° | 180.0° |
| N17 | C18 | N28 | C29 | 1.9° | 0.0° |
| C18 | N17 | C16 | C41 | 0.4° | 0.0° |
| N17 | C18 | N19 | C27 | 102.3° | 180.0° |
| N19 | C20 | C21 | H201 | 121.2° | 121.8° |
| N19 | C20 | C21 | H202 | 121.2° | 121.7° |
| N19 | C20 | C21 | C22 | 54.6° | 59.1° |
| C20 | N19 | C27 | C26 | 39.8° | 131.8° |
| C20 | N19 | C18 | C27 | 179.3° | 180.0° |
| C20 | N19 | C18 | N28 | 100.6° | 180.0° |
| N19 | C20 | H201 | H202 | 116.1° | 116.7° |
| N19 | C20 | C21 | H211 | 175.8° | 60.0° |
| N19 | C20 | C21 | H212 | 66.6° | 178.2° |
| C20 | N19 | C27 | H272 | 80.1° | 12.3° |
| C20 | N19 | C27 | H271 | 159.7° | 108.7° |
| C20 | C21 | C22 | H211 | 121.2° | 119.1° |
| C20 | C21 | C22 | H212 | 121.2° | 119.1° |
| C20 | C21 | C22 | C23 | 122.9° | 128.6° |
| C21 | C20 | N19 | C18 | 179.6° | 125.0° |
| C21 | C20 | N19 | C27 | 1.4° | 55.0° |
| C21 | C20 | H201 | H202 | 116.1° | 116.5° |
| C20 | C21 | H211 | H212 | 116.3° | 121.8° |
| C20 | C21 | C22 | H222 | 2.9° | 112.0° |
| C20 | C21 | C22 | H221 | 117.2° | 9.1° |
| C21 | C22 | C23 | H222 | 120.0° | 119.4° |
| C21 | C22 | C23 | H221 | 120.0° | 119.4° |
| C21 | C22 | C23 | C24 | 112.7° | 60.5° |
| C22 | C21 | C20 | H201 | 66.6° | 62.7° |
| C22 | C21 | C20 | H202 | 175.8° | 179.2° |
| C22 | C21 | H211 | H212 | 116.2° | 121.9° |
| C21 | C22 | H222 | H221 | 120.1° | 121.1° |
| C21 | C22 | C23 | H232 | 126.8° | 61.4° |
| C21 | C22 | C23 | H231 | 7.9° | 177.6° |
| C22 | C23 | C24 | H232 | 120.5° | 121.9° |
| C22 | C23 | C24 | H231 | 120.5° | 121.9° |
| C22 | C23 | C24 | C25 | 95.0° | 57.8° |
| C23 | C22 | C21 | H211 | 115.9° | 9.6° |
| C23 | C22 | C21 | H212 | 1.7° | 112.3° |
| C23 | C22 | H222 | H221 | 120.1° | 121.3° |
| C22 | C23 | C24 | H241 | 25.8° | 61.0° |
| C22 | C23 | C24 | H242 | 144.3° | 176.7° |
| C22 | C23 | H232 | H231 | 118.4° | 116.3° |
| C23 | C24 | C25 | H241 | 120.7° | 118.8° |
| C23 | C24 | C25 | H242 | 120.7° | 118.8° |
| C23 | C24 | C25 | C26 | 42.4° | 131.4° |
| C24 | C23 | C22 | H222 | 7.3° | 179.9° |
| C24 | C23 | C22 | H221 | 127.4° | 58.9° |
| C23 | C24 | H241 | H242 | 117.7° | 122.3° |
| C24 | C23 | H232 | H231 | 118.4° | 116.3° |
| C23 | C24 | C25 | H251 | 163.2° | 109.9° |
| C23 | C24 | C25 | H252 | 78.3° | 12.8° |
| C24 | C25 | C26 | H251 | 120.7° | 118.7° |
| C24 | C25 | C26 | H252 | 120.7° | 118.7° |
| C24 | C25 | C26 | C27 | 72.8° | 56.3° |
| C25 | C24 | H241 | H242 | 117.7° | 122.5° |
| C24 | C25 | C26 | H261 | 166.7° | 65.3° |
| C24 | C25 | C26 | H262 | 47.7° | 177.7° |
| C25 | C24 | C23 | H232 | 144.5° | 179.7° |
| C25 | C24 | C23 | H231 | 25.5° | 64.2° |
| C24 | C25 | H251 | H252 | 117.9° | 122.6° |
| C25 | C26 | C27 | H261 | 120.5° | 121.6° |
| C25 | C26 | C27 | H262 | 120.5° | 121.5° |
| C25 | C26 | C27 | N19 | 136.0° | 58.9° |
| C26 | C25 | C24 | H241 | 78.3° | 12.7° |
| C26 | C25 | C24 | H242 | 163.2° | 109.7° |
| C25 | C26 | H261 | H262 | 118.5° | 117.1° |
| C26 | C25 | H251 | H252 | 117.9° | 122.6° |
| C25 | C26 | C27 | H272 | 16.1° | 60.5° |
| C25 | C26 | C27 | H271 | 104.1° | 178.4° |
| C26 | C27 | N19 | C18 | 139.3° | 48.3° |
| C26 | C27 | N19 | H272 | 119.9° | 119.4° |
| C26 | C27 | N19 | H271 | 119.9° | 119.5° |
| C27 | C26 | H261 | H262 | 118.4° | 116.8° |
| C27 | C26 | C25 | H251 | 47.9° | 174.9° |
| C27 | C26 | C25 | H252 | 166.5° | 62.4° |
| C26 | C27 | H272 | H271 | 120.3° | 121.1° |
| N19 | C18 | N28 | C29 | 179.5° | 180.0° |
| N19 | C18 | N17 | C16 | 178.6° | 180.0° |
| C18 | N19 | C20 | H201 | 58.4° | 3.2° |
| C18 | N19 | C20 | H202 | 59.2° | 113.4° |
| C18 | N19 | C27 | H272 | 100.8° | 167.7° |
| C18 | N19 | C27 | H271 | 19.3° | 71.2° |
| C18 | N28 | C29 | N30 | 179.0° | 180.0° |
| N28 | C18 | N17 | C16 | 0.9° | 0.0° |
| N28 | C18 | N19 | C27 | 80.1° | 0.0° |
| C18 | N28 | C29 | C41 | 2.3° | 0.0° |
| N28 | C29 | N30 | C41 | 176.8° | 180.0° |
| N28 | C29 | N30 | C31 | 107.3° | 34.3° |
| N28 | C29 | N30 | C32 | 71.6° | 89.6° |
| N28 | C29 | C41 | C16 | 1.7° | 0.0° |
| N28 | C29 | C41 | C42 | 179.4° | 179.9° |
| C29 | N30 | C31 | C32 | 178.9° | 123.9° |
| C29 | N30 | C32 | C33 | 152.5° | 64.9° |
| N30 | C29 | C41 | C16 | 178.5° | 180.0° |
| N30 | C29 | C41 | C42 | 2.5° | 0.1° |
| C29 | N30 | C32 | C40 | 23.9° | 175.0° |
| C29 | N30 | C31 | H312 | 180.0° | 171.2° |
| C29 | N30 | C31 | H311 | 60.0° | 51.2° |
| C29 | N30 | C31 | H313 | 60.0° | 68.8° |
| C29 | N30 | C32 | H321 | 93.9° | 55.1° |
| C31 | N30 | C32 | C33 | 28.9° | 59.0° |
| C31 | N30 | C29 | C41 | 69.5° | 145.7° |
| C31 | N30 | C32 | C40 | 157.4° | 61.1° |
| N30 | C31 | H312 | H311 | 120.0° | 120.0° |
| N30 | C31 | H312 | H313 | 120.0° | 119.9° |
| N30 | C31 | H311 | H313 | 120.0° | 120.0° |
| C31 | N30 | C32 | H321 | 84.8° | 179.0° |
| N30 | C32 | C33 | C40 | 126.2° | 120.0° |
| N30 | C32 | C33 | H321 | 113.5° | 120.0° |
| N30 | C32 | C33 | C34 | 103.2° | 178.6° |
| N30 | C32 | C40 | C39 | 109.6° | 178.6° |
| C32 | N30 | C29 | C41 | 111.6° | 90.3° |
| N30 | C32 | C40 | H321 | 117.6° | 119.9° |
| C32 | N30 | C31 | H312 | 1.1° | 64.9° |
| C32 | N30 | C31 | H311 | 121.1° | 175.1° |
| C32 | N30 | C31 | H313 | 118.9° | 55.1° |
| N30 | C32 | C33 | H332 | 18.0° | 61.4° |
| N30 | C32 | C33 | H331 | 135.6° | 58.6° |
| N30 | C32 | C40 | H401 | 11.7° | 58.6° |
| N30 | C32 | C40 | H402 | 129.0° | 61.4° |
| C32 | C33 | C34 | H332 | 121.2° | 119.9° |
| C32 | C33 | C34 | H331 | 121.2° | 120.0° |
| C32 | C33 | C34 | N35 | 47.2° | 54.6° |
| C33 | C32 | C40 | C39 | 12.5° | 61.4° |
| C33 | C32 | C40 | H321 | 120.3° | 120.0° |
| C32 | C33 | H332 | H331 | 116.4° | 120.0° |
| C32 | C33 | C34 | H342 | 73.3° | 174.4° |
| C32 | C33 | C34 | H341 | 167.8° | 65.3° |
| C33 | C32 | C40 | H401 | 133.8° | 178.7° |
| C33 | C32 | C40 | H402 | 108.9° | 58.6° |
| C33 | C34 | N35 | H342 | 120.6° | 119.8° |
| C33 | C34 | N35 | H341 | 120.6° | 119.9° |
| C33 | C34 | N35 | C36 | 125.6° | 126.5° |
| C33 | C34 | N35 | C39 | 57.2° | 53.6° |
| C34 | C33 | C32 | C40 | 23.0° | 61.4° |
| C34 | C33 | C32 | H321 | 143.3° | 58.6° |
| C34 | C33 | H332 | H331 | 116.4° | 120.2° |
| C33 | C34 | H342 | H341 | 118.3° | 120.2° |
| C34 | N35 | C36 | C37 | 2.4° | 175.4° |
| C34 | N35 | C36 | O38 | 178.6° | 4.5° |
| C34 | N35 | C36 | C39 | 176.8° | 179.9° |
| C34 | N35 | C39 | C40 | 47.6° | 53.7° |
| N35 | C34 | C33 | H332 | 168.4° | 65.3° |
| N35 | C34 | C33 | H331 | 73.9° | 174.6° |
| N35 | C34 | H342 | H341 | 118.3° | 120.5° |
| C34 | N35 | C39 | H392 | 73.5° | 66.2° |
| C34 | N35 | C39 | H391 | 168.8° | 173.5° |
| C37 | C36 | O38 | N35 | 179.1° | 179.9° |
| C37 | C36 | N35 | C39 | 179.2° | 4.7° |
| C36 | C37 | H372 | H373 | 120.0° | 120.0° |
| C36 | C37 | H372 | H371 | 120.0° | 119.9° |
| C36 | C37 | H373 | H371 | 120.0° | 120.0° |
| O38 | C36 | N35 | C39 | 1.8° | 175.4° |
| O38 | C36 | C37 | H372 | 0.0° | 95.6° |
| O38 | C36 | C37 | H373 | 120.0° | 24.5° |
| O38 | C36 | C37 | H371 | 120.0° | 144.5° |
| C36 | N35 | C39 | C40 | 134.9° | 126.4° |
| C36 | N35 | C34 | H342 | 113.9° | 6.7° |
| C36 | N35 | C34 | H341 | 5.0° | 113.7° |
| N35 | C36 | C37 | H372 | 179.0° | 84.3° |
| N35 | C36 | C37 | H373 | 61.0° | 155.6° |
| N35 | C36 | C37 | H371 | 59.0° | 35.6° |
| C36 | N35 | C39 | H392 | 103.9° | 113.7° |
| C36 | N35 | C39 | H391 | 13.7° | 6.6° |
| N35 | C39 | C40 | H392 | 121.2° | 119.9° |
| N35 | C39 | C40 | H391 | 121.2° | 119.8° |
| N35 | C39 | C40 | C32 | 26.5° | 54.7° |
| C39 | N35 | C34 | H342 | 63.3° | 173.4° |
| C39 | N35 | C34 | H341 | 177.8° | 66.2° |
| N35 | C39 | H392 | H391 | 116.3° | 120.3° |
| N35 | C39 | C40 | H401 | 147.8° | 174.6° |
| N35 | C39 | C40 | H402 | 94.8° | 65.3° |
| C39 | C40 | C32 | H401 | 121.3° | 119.9° |
| C39 | C40 | C32 | H402 | 121.4° | 120.0° |
| C39 | C40 | C32 | H321 | 132.7° | 58.6° |
| C40 | C39 | H392 | H391 | 116.3° | 120.4° |
| C39 | C40 | H401 | H402 | 115.7° | 120.1° |
| N17 | C16 | C41 | C42 | 179.7° | 179.9° |
| N17 | C16 | C41 | C29 | 0.7° | 0.0° |
| N17 | C16 | C15 | H151 | 0.2° | 0.3° |
| C16 | C41 | C42 | C29 | 178.9° | 179.9° |
| C16 | C41 | C42 | C03 | 0.1° | 0.1° |
| C41 | C16 | C15 | H151 | 179.8° | 179.7° |
| C16 | C41 | C42 | H421 | 179.9° | 179.7° |
| C41 | C42 | C03 | H421 | 180.0° | 179.6° |
| C03 | C42 | C41 | C29 | 179.0° | 179.7° |
| C14 | N09 | C10 | H102 | 166.2° | 58.2° |
| C14 | N09 | C10 | H101 | 74.7° | 178.3° |
| N09 | C14 | C13 | H132 | 80.3° | 60.8° |
| N09 | C14 | C13 | H131 | 161.1° | 179.2° |
| C14 | N09 | C08 | H081 | 130.0° | 174.2° |
| C14 | N09 | C08 | H082 | 10.5° | 54.1° |
| N09 | C14 | H141 | H142 | 120.6° | 120.0° |
| C27 | N19 | C20 | H201 | 122.6° | 176.8° |
| C27 | N19 | C20 | H202 | 119.9° | 66.6° |
| N19 | C27 | C26 | H261 | 103.5° | 179.5° |
| N19 | C27 | C26 | H262 | 15.5° | 62.7° |
| N19 | C27 | H272 | H271 | 120.3° | 121.1° |
| C29 | C41 | C42 | H421 | 1.0° | 0.1° |
| C40 | C32 | C33 | H332 | 144.2° | 58.6° |
| C40 | C32 | C33 | H331 | 98.1° | 178.6° |
| C32 | C40 | C39 | H392 | 94.6° | 65.2° |
| C32 | C40 | C39 | H391 | 147.7° | 174.4° |
| C32 | C40 | H401 | H402 | 115.7° | 120.1° |
| H102 | C10 | C11 | H111 | 10.5° | 179.2° |
| H102 | C10 | C11 | H112 | 128.7° | 59.2° |
| H101 | C10 | C11 | H111 | 108.6° | 59.2° |
| H101 | C10 | C11 | H112 | 9.7° | 60.9° |
| H132 | C13 | C12 | H121 | 14.2° | 177.8° |
| H132 | C13 | C12 | H122 | 103.9° | 57.6° |
| H132 | C13 | C14 | H141 | 39.5° | 59.2° |
| H132 | C13 | C14 | H142 | 160.0° | 179.2° |
| H131 | C13 | C12 | H121 | 132.8° | 57.8° |
| H131 | C13 | C12 | H122 | 14.7° | 62.5° |
| H131 | C13 | C14 | H141 | 79.1° | 60.8° |
| H131 | C13 | C14 | H142 | 41.3° | 59.2° |
| H201 | C20 | C21 | H211 | 54.6° | 178.2° |
| H201 | C20 | C21 | H212 | 172.2° | 56.5° |
| H202 | C20 | C21 | H211 | 63.0° | 61.8° |
| H202 | C20 | C21 | H212 | 54.7° | 60.0° |
| H211 | C21 | C22 | H222 | 124.1° | 129.0° |
| H211 | C21 | C22 | H221 | 4.0° | 109.9° |
| H212 | C21 | C22 | H222 | 118.3° | 7.1° |
| H212 | C21 | C22 | H221 | 121.6° | 128.2° |
| H222 | C22 | C23 | H232 | 113.2° | 58.0° |
| H222 | C22 | C23 | H231 | 127.8° | 58.2° |
| H221 | C22 | C23 | H232 | 6.8° | 179.2° |
| H221 | C22 | C23 | H231 | 112.1° | 63.0° |
| H241 | C24 | C23 | H232 | 94.8° | 60.9° |
| H241 | C24 | C23 | H231 | 146.3° | 177.1° |
| H241 | C24 | C25 | H251 | 42.4° | 131.4° |
| H241 | C24 | C25 | H252 | 161.0° | 106.0° |
| H242 | C24 | C23 | H232 | 23.8° | 61.4° |
| H242 | C24 | C23 | H231 | 95.2° | 54.7° |
| H242 | C24 | C25 | H251 | 76.1° | 9.0° |
| H242 | C24 | C25 | H252 | 42.5° | 131.6° |
| H261 | C26 | C25 | H251 | 72.6° | 53.4° |
| H261 | C26 | C25 | H252 | 46.0° | 176.0° |
| H261 | C26 | C27 | H272 | 136.6° | 61.1° |
| H261 | C26 | C27 | H271 | 16.4° | 60.0° |
| H262 | C26 | C25 | H251 | 168.4° | 63.6° |
| H262 | C26 | C25 | H252 | 73.0° | 59.0° |
| H262 | C26 | C27 | H272 | 104.4° | 177.9° |
| H262 | C26 | C27 | H271 | 135.4° | 56.9° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H061 | C06 | C07 | H072 | 88.5° | 60.0° |
| H061 | C06 | C07 | H071 | 30.4° | 180.0° |
| H062 | C06 | C07 | H072 | 149.9° | 180.0° |
| H062 | C06 | C07 | H071 | 91.2° | 60.0° |
| H072 | C07 | C08 | H081 | 30.9° | 180.0° |
| H072 | C07 | C08 | H082 | 88.6° | 60.0° |
| H071 | C07 | C08 | H081 | 149.9° | 60.0° |
| H071 | C07 | C08 | H082 | 30.4° | 180.0° |
| H111 | C11 | C12 | H121 | 40.2° | 177.8° |
| H111 | C11 | C12 | H122 | 77.9° | 57.6° |
| H112 | C11 | C12 | H121 | 158.5° | 57.7° |
| H112 | C11 | C12 | H122 | 40.3° | 62.5° |
| H312 | C31 | H311 | H313 | 119.9° | 120.0° |
| H321 | C32 | C33 | H332 | 95.5° | 178.6° |
| H321 | C32 | C33 | H331 | 22.2° | 61.4° |
| H321 | C32 | C40 | H401 | 105.9° | 61.3° |
| H321 | C32 | C40 | H402 | 11.4° | 178.6° |
| H332 | C33 | C34 | H342 | 47.8° | 54.5° |
| H332 | C33 | C34 | H341 | 71.1° | 174.7° |
| H331 | C33 | C34 | H342 | 165.5° | 65.6° |
| H331 | C33 | C34 | H341 | 46.6° | 54.6° |
| H372 | C37 | H373 | H371 | 120.0° | 120.0° |
| H392 | C39 | C40 | H401 | 26.7° | 54.8° |
| H392 | C39 | C40 | H402 | 144.0° | 174.8° |
| H391 | C39 | C40 | H401 | 91.0° | 65.6° |
| H391 | C39 | C40 | H402 | 26.3° | 54.5° |
