A1JA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C21 | sing | 1.47Å | 1.45Å | |
| O23 | C20 | doub | 1.21Å | 1.19Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | N19 | sing | 1.35Å | 1.44Å | |
| N19 | C18 | sing | 1.47Å | 1.49Å | |
| N19 | C24 | sing | 1.47Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C25 | C16 | sing | 1.53Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.53Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C15 | C26 | sing | 1.53Å | 1.46Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| N12 | C11 | sing | 1.47Å | 1.26Å | |
| N12 | C27 | sing | 1.47Å | 1.43Å | |
| CL05 | C04 | sing | 1.74Å | 1.75Å | |
| C11 | C10 | sing | 1.51Å | 1.56Å | |
| C04 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.51Å | |
| C07 | C43 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C42 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.76Å | |
| C42 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.55Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | N31 | sing | 1.47Å | 1.46Å | |
| C30 | N31 | sing | 1.47Å | 1.30Å | |
| C33 | C34 | sing | 1.53Å | 1.46Å | |
| N31 | C41 | sing | 1.47Å | 1.45Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C40 | sing | 1.53Å | 1.46Å | |
| C41 | C40 | sing | 1.53Å | 1.55Å | |
| C35 | N36 | sing | 1.46Å | 1.45Å | |
| N36 | C37 | sing | 1.35Å | 1.42Å | |
| O39 | C37 | doub | 1.21Å | 1.20Å | |
| C37 | C38 | sing | 1.51Å | 1.52Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| N22 | H2 | sing | 1.01Å | 1.00Å | |
| N36 | H361 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C21 | C20 | 111.0° | 109.4° |
| N22 | C21 | H212 | 109.1° | 109.5° |
| N22 | C21 | H211 | 109.1° | 109.5° |
| C21 | N22 | H221 | 109.5° | 111.1° |
| C21 | N22 | H2 | 109.5° | 111.0° |
| O23 | C20 | C21 | 121.9° | 120.0° |
| O23 | C20 | N19 | 118.8° | 120.0° |
| C21 | C20 | N19 | 119.3° | 120.0° |
| C20 | C21 | H212 | 109.1° | 109.5° |
| C20 | C21 | H211 | 109.1° | 109.4° |
| C20 | N19 | C18 | 123.5° | 120.6° |
| C20 | N19 | C24 | 126.4° | 120.6° |
| C18 | N19 | C24 | 110.1° | 118.7° |
| N19 | C18 | C17 | 110.5° | 108.8° |
| N19 | C18 | H181 | 109.2° | 109.6° |
| N19 | C18 | H182 | 109.2° | 109.6° |
| N19 | C24 | C25 | 112.7° | 108.8° |
| N19 | C24 | H242 | 108.7° | 109.6° |
| N19 | C24 | H241 | 108.7° | 109.7° |
| C18 | C17 | C16 | 112.7° | 109.4° |
| C18 | C17 | H171 | 108.7° | 109.5° |
| C18 | C17 | H172 | 108.6° | 109.5° |
| C17 | C18 | H181 | 109.2° | 109.6° |
| C17 | C18 | H182 | 109.2° | 109.6° |
| C24 | C25 | C16 | 108.9° | 109.3° |
| C25 | C24 | H242 | 108.7° | 109.6° |
| C25 | C24 | H241 | 108.7° | 109.6° |
| C24 | C25 | H252 | 109.6° | 109.5° |
| C24 | C25 | H251 | 109.6° | 109.5° |
| C17 | C16 | C25 | 108.8° | 109.5° |
| C17 | C16 | C15 | 124.4° | 109.5° |
| C16 | C17 | H171 | 108.6° | 109.5° |
| C16 | C17 | H172 | 108.7° | 109.5° |
| C17 | C16 | H161 | 106.1° | 109.4° |
| C25 | C16 | C15 | 104.8° | 109.5° |
| C25 | C16 | H161 | 106.1° | 109.5° |
| C16 | C25 | H252 | 109.7° | 109.5° |
| C16 | C25 | H251 | 109.6° | 109.5° |
| C16 | C15 | C14 | 104.3° | 109.5° |
| C16 | C15 | C26 | 124.9° | 109.5° |
| C16 | C15 | H151 | 104.2° | 109.5° |
| C15 | C16 | H161 | 105.3° | 109.5° |
| C15 | C14 | C13 | 113.6° | 109.3° |
| C14 | C15 | C26 | 111.2° | 109.2° |
| C14 | C15 | H151 | 105.3° | 109.5° |
| C15 | C14 | H141 | 108.4° | 109.5° |
| C15 | C14 | H142 | 108.4° | 109.5° |
| C14 | C13 | N12 | 113.6° | 109.5° |
| C14 | C13 | H132 | 108.4° | 109.5° |
| C14 | C13 | H131 | 108.4° | 109.5° |
| C13 | C14 | H141 | 108.4° | 109.5° |
| C13 | C14 | H142 | 108.4° | 109.5° |
| C15 | C26 | C27 | 108.3° | 109.2° |
| C26 | C15 | H151 | 105.3° | 109.6° |
| C15 | C26 | H262 | 109.8° | 109.5° |
| C15 | C26 | H261 | 109.8° | 109.5° |
| C13 | N12 | C11 | 114.3° | 111.0° |
| C13 | N12 | C27 | 111.5° | 111.2° |
| N12 | C13 | H132 | 108.4° | 109.4° |
| N12 | C13 | H131 | 108.4° | 109.5° |
| C26 | C27 | N12 | 110.7° | 109.5° |
| C27 | C26 | H262 | 109.7° | 109.5° |
| C27 | C26 | H261 | 109.8° | 109.5° |
| C26 | C27 | H272 | 109.2° | 109.5° |
| C26 | C27 | H271 | 109.2° | 109.5° |
| C11 | N12 | C27 | 117.9° | 111.0° |
| N12 | C11 | C10 | 118.7° | 109.5° |
| N12 | C11 | H111 | 107.1° | 109.5° |
| N12 | C11 | H112 | 107.1° | 109.5° |
| N12 | C27 | H272 | 109.2° | 109.4° |
| N12 | C27 | H271 | 109.2° | 109.4° |
| CL05 | C04 | C06 | 119.7° | 119.9° |
| CL05 | C04 | C03 | 117.7° | 120.0° |
| C11 | C10 | C09 | 119.0° | 119.9° |
| C11 | C10 | C28 | 122.5° | 120.0° |
| C10 | C11 | H111 | 107.1° | 109.5° |
| C10 | C11 | H112 | 107.1° | 109.5° |
| C06 | C04 | C03 | 122.6° | 120.1° |
| C04 | C06 | C07 | 118.9° | 119.9° |
| C04 | C06 | H061 | 120.5° | 120.0° |
| C04 | C03 | C02 | 117.8° | 120.2° |
| C04 | C03 | H031 | 121.1° | 119.9° |
| C06 | C07 | C08 | 122.4° | 120.1° |
| C06 | C07 | C43 | 119.8° | 119.8° |
| C07 | C06 | H061 | 120.5° | 120.1° |
| C10 | C09 | C08 | 121.2° | 119.8° |
| C09 | C10 | C28 | 118.5° | 120.1° |
| C10 | C09 | H091 | 119.4° | 120.0° |
| C09 | C08 | C07 | 119.1° | 120.1° |
| C09 | C08 | C42 | 120.1° | 119.8° |
| C08 | C09 | H091 | 119.4° | 120.1° |
| C10 | C28 | C29 | 120.8° | 120.3° |
| C10 | C28 | H281 | 119.6° | 119.8° |
| C03 | C02 | C43 | 121.1° | 120.1° |
| C03 | C02 | CL01 | 118.4° | 119.9° |
| C02 | C03 | H031 | 121.1° | 119.9° |
| C08 | C07 | C43 | 117.6° | 120.1° |
| C07 | C08 | C42 | 120.6° | 120.1° |
| C07 | C43 | C02 | 119.7° | 119.9° |
| C07 | C43 | H431 | 120.1° | 120.0° |
| C08 | C42 | C29 | 119.8° | 119.8° |
| C08 | C42 | H421 | 120.1° | 120.1° |
| C28 | C29 | C42 | 119.6° | 120.1° |
| C28 | C29 | C30 | 121.0° | 120.0° |
| C29 | C28 | H281 | 119.6° | 119.9° |
| C43 | C02 | CL01 | 120.4° | 120.0° |
| C02 | C43 | H431 | 120.2° | 120.1° |
| C42 | C29 | C30 | 119.4° | 119.9° |
| C29 | C42 | H421 | 120.1° | 120.0° |
| C29 | C30 | N31 | 113.7° | 109.5° |
| C29 | C30 | H302 | 108.4° | 109.5° |
| C29 | C30 | H301 | 108.4° | 109.4° |
| C33 | C32 | N31 | 114.6° | 109.6° |
| C32 | C33 | C34 | 111.2° | 109.3° |
| C33 | C32 | H321 | 108.2° | 109.5° |
| C33 | C32 | H322 | 108.2° | 109.5° |
| C32 | C33 | H331 | 109.0° | 109.5° |
| C32 | C33 | H332 | 109.0° | 109.5° |
| C32 | N31 | C30 | 112.0° | 111.1° |
| C32 | N31 | C41 | 108.7° | 111.2° |
| N31 | C32 | H321 | 108.2° | 109.5° |
| N31 | C32 | H322 | 108.2° | 109.4° |
| C30 | N31 | C41 | 109.3° | 111.0° |
| N31 | C30 | H302 | 108.4° | 109.5° |
| N31 | C30 | H301 | 108.4° | 109.5° |
| C33 | C34 | C35 | 109.3° | 109.6° |
| C33 | C34 | C40 | 111.1° | 109.2° |
| C34 | C33 | H331 | 109.0° | 109.5° |
| C34 | C33 | H332 | 109.0° | 109.5° |
| C33 | C34 | H341 | 108.5° | 109.5° |
| N31 | C41 | C40 | 114.5° | 109.6° |
| N31 | C41 | H411 | 108.2° | 109.4° |
| N31 | C41 | H412 | 108.2° | 109.5° |
| C35 | C34 | C40 | 111.5° | 109.5° |
| C34 | C35 | N36 | 109.2° | 109.5° |
| C35 | C34 | H341 | 107.7° | 109.5° |
| C34 | C35 | H352 | 109.5° | 109.5° |
| C34 | C35 | H351 | 109.5° | 109.5° |
| C34 | C40 | C41 | 110.8° | 109.2° |
| C40 | C34 | H341 | 108.6° | 109.6° |
| C34 | C40 | H402 | 109.1° | 109.5° |
| C34 | C40 | H401 | 109.2° | 109.5° |
| C41 | C40 | H402 | 109.1° | 109.6° |
| C41 | C40 | H401 | 109.1° | 109.5° |
| C40 | C41 | H411 | 108.2° | 109.5° |
| C40 | C41 | H412 | 108.2° | 109.5° |
| C35 | N36 | C37 | 119.6° | 120.0° |
| N36 | C35 | H352 | 109.5° | 109.5° |
| N36 | C35 | H351 | 109.6° | 109.5° |
| C35 | N36 | H361 | 120.2° | 120.0° |
| N36 | C37 | O39 | 120.1° | 120.0° |
| N36 | C37 | C38 | 116.2° | 119.9° |
| C37 | N36 | H361 | 120.2° | 120.0° |
| O39 | C37 | C38 | 123.6° | 120.0° |
| C37 | C38 | H381 | 109.5° | 109.5° |
| C37 | C38 | H383 | 109.5° | 109.4° |
| C37 | C38 | H382 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.4° | 109.6° |
| H262 | C26 | H261 | 109.5° | 109.6° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.6° |
| H252 | C25 | H251 | 109.5° | 109.6° |
| H272 | C27 | H271 | 109.5° | 109.4° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.4° | 109.4° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H352 | C35 | H351 | 109.5° | 109.4° |
| H381 | C38 | H383 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H383 | C38 | H382 | 109.5° | 109.5° |
| H402 | C40 | H401 | 109.4° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.4° |
| H221 | N22 | H2 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C21 | C20 | O23 | 3.1° | 0.0° |
| N22 | C21 | C20 | H212 | 120.2° | 120.0° |
| N22 | C21 | C20 | H211 | 120.2° | 120.0° |
| N22 | C21 | C20 | N19 | 177.3° | 179.9° |
| N22 | C21 | H212 | H211 | 119.3° | 120.1° |
| C21 | N22 | H221 | H2 | 120.0° | 124.0° |
| O23 | C20 | C21 | N19 | 179.6° | 179.9° |
| O23 | C20 | N19 | C18 | 0.3° | 0.1° |
| O23 | C20 | N19 | C24 | 179.9° | 180.0° |
| O23 | C20 | C21 | H212 | 117.1° | 120.0° |
| O23 | C20 | C21 | H211 | 123.4° | 120.0° |
| C21 | C20 | N19 | C18 | 179.8° | 180.0° |
| C21 | C20 | N19 | C24 | 0.3° | 0.0° |
| C20 | C21 | H212 | H211 | 119.3° | 119.9° |
| C20 | C21 | N22 | H221 | 180.0° | 56.0° |
| C20 | C21 | N22 | H2 | 60.0° | 179.9° |
| C20 | N19 | C18 | C24 | 179.9° | 179.9° |
| C20 | N19 | C18 | C17 | 127.2° | 126.4° |
| C20 | N19 | C24 | C25 | 124.9° | 126.3° |
| N19 | C20 | C21 | H212 | 62.5° | 59.9° |
| N19 | C20 | C21 | H211 | 57.1° | 60.0° |
| C20 | N19 | C24 | H242 | 4.4° | 113.8° |
| C20 | N19 | C24 | H241 | 114.6° | 6.5° |
| C20 | N19 | C18 | H181 | 112.7° | 6.6° |
| C20 | N19 | C18 | H182 | 7.0° | 113.8° |
| N19 | C18 | C17 | H181 | 120.1° | 119.8° |
| N19 | C18 | C17 | H182 | 120.2° | 119.8° |
| C18 | N19 | C24 | C25 | 55.2° | 53.6° |
| N19 | C18 | C17 | C16 | 57.1° | 54.6° |
| N19 | C18 | C17 | H171 | 177.6° | 65.3° |
| N19 | C18 | C17 | H172 | 63.4° | 174.6° |
| C18 | N19 | C24 | H242 | 175.7° | 66.2° |
| C18 | N19 | C24 | H241 | 65.3° | 173.4° |
| N19 | C18 | H181 | H182 | 119.5° | 120.4° |
| C24 | N19 | C18 | C17 | 52.9° | 53.6° |
| N19 | C24 | C25 | H242 | 120.5° | 119.8° |
| N19 | C24 | C25 | H241 | 120.5° | 119.9° |
| N19 | C24 | C25 | C16 | 58.3° | 54.7° |
| N19 | C24 | H242 | H241 | 118.5° | 120.4° |
| C24 | N19 | C18 | H181 | 67.2° | 173.4° |
| C24 | N19 | C18 | H182 | 173.1° | 66.2° |
| N19 | C24 | C25 | H252 | 61.6° | 65.3° |
| N19 | C24 | C25 | H251 | 178.2° | 174.5° |
| C18 | C17 | C16 | H171 | 120.5° | 120.0° |
| C18 | C17 | C16 | H172 | 120.5° | 120.0° |
| C18 | C17 | C16 | C25 | 60.0° | 61.4° |
| C18 | C17 | C16 | C15 | 175.8° | 178.6° |
| C18 | C17 | H171 | H172 | 118.5° | 120.1° |
| C18 | C17 | C16 | H161 | 53.8° | 58.6° |
| C17 | C18 | H181 | H182 | 119.6° | 120.3° |
| C24 | C25 | C16 | C17 | 58.7° | 61.4° |
| C24 | C25 | C16 | H252 | 119.9° | 120.0° |
| C24 | C25 | C16 | H251 | 119.9° | 119.9° |
| C24 | C25 | C16 | C15 | 166.2° | 178.6° |
| C25 | C24 | H242 | H241 | 118.5° | 120.3° |
| C24 | C25 | C16 | H161 | 55.1° | 58.6° |
| C24 | C25 | H252 | H251 | 120.3° | 120.1° |
| C17 | C16 | C25 | C15 | 135.1° | 120.0° |
| C17 | C16 | C25 | H161 | 113.8° | 120.0° |
| C17 | C16 | C15 | H161 | 122.4° | 119.9° |
| C17 | C16 | C15 | C14 | 54.6° | 179.7° |
| C17 | C16 | C15 | C26 | 176.1° | 60.0° |
| C17 | C16 | C15 | H151 | 55.6° | 60.1° |
| C16 | C17 | H171 | H172 | 118.5° | 120.0° |
| C16 | C17 | C18 | H181 | 63.1° | 174.4° |
| C16 | C17 | C18 | H182 | 177.3° | 65.2° |
| C17 | C16 | C25 | H252 | 61.2° | 58.6° |
| C17 | C16 | C25 | H251 | 178.6° | 178.7° |
| C25 | C16 | C15 | H161 | 111.7° | 120.0° |
| C25 | C16 | C15 | C14 | 71.3° | 60.2° |
| C25 | C16 | C15 | C26 | 58.0° | 179.9° |
| C25 | C16 | C15 | H151 | 178.5° | 59.9° |
| C25 | C16 | C17 | H171 | 179.5° | 58.6° |
| C25 | C16 | C17 | H172 | 60.5° | 178.6° |
| C16 | C25 | C24 | H242 | 178.8° | 65.1° |
| C16 | C25 | C24 | H241 | 62.2° | 174.6° |
| C16 | C25 | H252 | H251 | 120.3° | 120.1° |
| C16 | C15 | C14 | C26 | 137.1° | 119.9° |
| C16 | C15 | C14 | H151 | 109.4° | 120.1° |
| C16 | C15 | C14 | C13 | 173.2° | 177.6° |
| C16 | C15 | C26 | H151 | 120.0° | 120.1° |
| C16 | C15 | C26 | C27 | 175.2° | 177.6° |
| C15 | C16 | C17 | H171 | 55.4° | 61.4° |
| C15 | C16 | C17 | H172 | 63.7° | 58.6° |
| C16 | C15 | C26 | H262 | 65.0° | 57.7° |
| C16 | C15 | C26 | H261 | 55.4° | 62.5° |
| C16 | C15 | C14 | H141 | 52.6° | 57.6° |
| C16 | C15 | C14 | H142 | 66.2° | 62.5° |
| C15 | C16 | C25 | H252 | 73.9° | 61.4° |
| C15 | C16 | C25 | H251 | 46.3° | 58.7° |
| C15 | C14 | C13 | H141 | 120.6° | 119.9° |
| C15 | C14 | C13 | H142 | 120.6° | 119.9° |
| C14 | C15 | C26 | H151 | 113.5° | 120.0° |
| C15 | C14 | C13 | N12 | 44.2° | 59.2° |
| C14 | C15 | C26 | C27 | 58.4° | 57.7° |
| C15 | C14 | C13 | H132 | 76.4° | 179.2° |
| C15 | C14 | C13 | H131 | 164.8° | 60.8° |
| C14 | C15 | C26 | H262 | 61.4° | 62.2° |
| C14 | C15 | C26 | H261 | 178.2° | 177.6° |
| C15 | C14 | H141 | H142 | 118.1° | 120.1° |
| C14 | C15 | C16 | H161 | 177.0° | 59.8° |
| C13 | C14 | C15 | C26 | 49.8° | 57.7° |
| C14 | C13 | N12 | H132 | 120.6° | 120.0° |
| C14 | C13 | N12 | H131 | 120.6° | 120.1° |
| C14 | C13 | N12 | C11 | 88.3° | 62.3° |
| C14 | C13 | N12 | C27 | 48.5° | 61.7° |
| C14 | C13 | H132 | H131 | 118.1° | 120.0° |
| C13 | C14 | C15 | H151 | 63.7° | 62.3° |
| C13 | C14 | H141 | H142 | 118.1° | 120.1° |
| C15 | C26 | C27 | H262 | 119.8° | 119.9° |
| C15 | C26 | C27 | H261 | 119.8° | 119.9° |
| C15 | C26 | C27 | N12 | 63.8° | 59.2° |
| C15 | C26 | H262 | H261 | 120.6° | 120.1° |
| C26 | C15 | C14 | H141 | 170.4° | 62.3° |
| C26 | C15 | C14 | H142 | 70.9° | 177.6° |
| C26 | C15 | C16 | H161 | 53.7° | 59.9° |
| C15 | C26 | C27 | H272 | 176.0° | 60.8° |
| C15 | C26 | C27 | H271 | 56.3° | 179.2° |
| C13 | N12 | C27 | C26 | 58.7° | 61.8° |
| C13 | N12 | C11 | C27 | 134.0° | 124.2° |
| C13 | N12 | C11 | C10 | 177.0° | 65.8° |
| N12 | C13 | H132 | H131 | 118.1° | 120.0° |
| C13 | N12 | C11 | H111 | 61.7° | 174.2° |
| C13 | N12 | C11 | H112 | 55.7° | 54.2° |
| N12 | C13 | C14 | H141 | 164.8° | 60.7° |
| N12 | C13 | C14 | H142 | 76.4° | 179.1° |
| C13 | N12 | C27 | H272 | 178.8° | 58.3° |
| C13 | N12 | C27 | H271 | 61.5° | 178.2° |
| C26 | C27 | N12 | C11 | 76.5° | 62.4° |
| C26 | C27 | N12 | H272 | 120.2° | 120.1° |
| C26 | C27 | N12 | H271 | 120.2° | 120.0° |
| C27 | C26 | C15 | H151 | 55.2° | 62.3° |
| C27 | C26 | H262 | H261 | 120.6° | 120.1° |
| C26 | C27 | H272 | H271 | 119.5° | 120.0° |
| N12 | C11 | C10 | H111 | 121.3° | 120.0° |
| N12 | C11 | C10 | H112 | 121.3° | 120.0° |
| N12 | C11 | C10 | C09 | 120.2° | 90.3° |
| N12 | C11 | C10 | C28 | 60.9° | 90.0° |
| C11 | N12 | C13 | H132 | 151.1° | 57.7° |
| C11 | N12 | C13 | H131 | 32.3° | 177.6° |
| N12 | C11 | H111 | H112 | 115.8° | 120.0° |
| C11 | N12 | C27 | H272 | 43.7° | 177.6° |
| C11 | N12 | C27 | H271 | 163.3° | 57.7° |
| C27 | N12 | C11 | C10 | 43.0° | 170.0° |
| C27 | N12 | C13 | H132 | 72.1° | 178.3° |
| C27 | N12 | C13 | H131 | 169.2° | 58.3° |
| N12 | C27 | C26 | H262 | 56.0° | 60.8° |
| N12 | C27 | C26 | H261 | 176.4° | 179.1° |
| C27 | N12 | C11 | H111 | 164.3° | 50.0° |
| C27 | N12 | C11 | H112 | 78.3° | 70.0° |
| N12 | C27 | H272 | H271 | 119.4° | 119.9° |
| CL05 | C04 | C06 | C03 | 178.6° | 180.0° |
| CL05 | C04 | C06 | C07 | 179.9° | 179.9° |
| CL05 | C04 | C03 | C02 | 178.5° | 180.0° |
| CL05 | C04 | C03 | H031 | 1.5° | 0.0° |
| CL05 | C04 | C06 | H061 | 0.1° | 0.0° |
| C11 | C10 | C09 | C28 | 179.0° | 179.8° |
| C11 | C10 | C09 | C08 | 179.1° | 179.7° |
| C11 | C10 | C28 | C29 | 179.6° | 179.8° |
| C11 | C10 | C28 | H281 | 0.4° | 0.3° |
| C11 | C10 | C09 | H091 | 0.9° | 0.2° |
| C10 | C11 | H111 | H112 | 115.8° | 120.0° |
| C04 | C06 | C07 | H061 | 180.0° | 179.9° |
| C06 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C06 | C07 | C08 | 176.9° | 180.0° |
| C04 | C06 | C07 | C43 | 2.1° | 0.1° |
| C06 | C04 | C03 | H031 | 179.8° | 180.0° |
| C03 | C04 | C06 | C07 | 1.4° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C43 | 1.1° | 0.0° |
| C04 | C03 | C02 | CL01 | 179.3° | 179.7° |
| C03 | C04 | C06 | H061 | 178.6° | 179.9° |
| C06 | C07 | C08 | C09 | 33.7° | 179.9° |
| C06 | C07 | C08 | C43 | 174.9° | 180.0° |
| C06 | C07 | C08 | C42 | 151.7° | 0.0° |
| C06 | C07 | C43 | C02 | 1.3° | 0.1° |
| C06 | C07 | C43 | H431 | 178.7° | 179.7° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 176.9° | 179.9° |
| C10 | C09 | C08 | C42 | 2.4° | 0.1° |
| C09 | C10 | C28 | C29 | 0.6° | 0.0° |
| C09 | C10 | C28 | H281 | 179.3° | 179.9° |
| C09 | C10 | C11 | H111 | 118.5° | 29.8° |
| C09 | C10 | C11 | H112 | 1.1° | 149.7° |
| C08 | C09 | C10 | C28 | 1.9° | 0.1° |
| C09 | C08 | C07 | C42 | 174.5° | 180.0° |
| C09 | C08 | C07 | C43 | 141.1° | 0.0° |
| C09 | C08 | C42 | C29 | 1.5° | 0.1° |
| C09 | C08 | C42 | H421 | 178.5° | 180.0° |
| C10 | C28 | C29 | H281 | 180.0° | 180.0° |
| C10 | C28 | C29 | C42 | 0.2° | 0.0° |
| C10 | C28 | C29 | C30 | 179.2° | 180.0° |
| C28 | C10 | C09 | H091 | 178.1° | 179.9° |
| C28 | C10 | C11 | H111 | 60.4° | 150.0° |
| C28 | C10 | C11 | H112 | 177.8° | 30.0° |
| C03 | C02 | C43 | C07 | 0.3° | 0.0° |
| C03 | C02 | C43 | CL01 | 179.7° | 179.7° |
| C03 | C02 | C43 | H431 | 179.7° | 179.7° |
| C08 | C07 | C43 | C02 | 176.3° | 180.0° |
| C07 | C08 | C42 | C29 | 176.0° | 180.0° |
| C08 | C07 | C06 | H061 | 3.1° | 0.1° |
| C07 | C08 | C09 | H091 | 3.0° | 0.1° |
| C07 | C08 | C42 | H421 | 4.0° | 0.0° |
| C08 | C07 | C43 | H431 | 3.7° | 0.2° |
| C43 | C07 | C08 | C42 | 33.4° | 180.0° |
| C07 | C43 | C02 | H431 | 180.0° | 179.8° |
| C07 | C43 | C02 | CL01 | 180.0° | 179.8° |
| C43 | C07 | C06 | H061 | 177.9° | 180.0° |
| C08 | C42 | C29 | C28 | 0.3° | 0.0° |
| C08 | C42 | C29 | H421 | 180.0° | 179.9° |
| C08 | C42 | C29 | C30 | 179.7° | 180.0° |
| C42 | C08 | C09 | H091 | 177.6° | 180.0° |
| C28 | C29 | C42 | C30 | 179.4° | 180.0° |
| C28 | C29 | C30 | N31 | 100.0° | 90.0° |
| C28 | C29 | C30 | H302 | 139.4° | 150.0° |
| C28 | C29 | C30 | H301 | 20.7° | 30.0° |
| C28 | C29 | C42 | H421 | 179.7° | 180.0° |
| C43 | C02 | C03 | H031 | 178.9° | 180.0° |
| CL01 | C02 | C03 | H031 | 0.7° | 0.3° |
| CL01 | C02 | C43 | H431 | 0.0° | 0.0° |
| C42 | C29 | C30 | N31 | 79.4° | 90.0° |
| C42 | C29 | C28 | H281 | 179.9° | 180.0° |
| C42 | C29 | C30 | H302 | 41.2° | 30.0° |
| C42 | C29 | C30 | H301 | 160.0° | 150.0° |
| C29 | C30 | N31 | C32 | 66.3° | 170.0° |
| C29 | C30 | N31 | H302 | 120.6° | 120.1° |
| C29 | C30 | N31 | H301 | 120.7° | 120.0° |
| C29 | C30 | N31 | C41 | 173.3° | 65.8° |
| C30 | C29 | C28 | H281 | 0.7° | 0.0° |
| C29 | C30 | H302 | H301 | 118.0° | 120.0° |
| C30 | C29 | C42 | H421 | 0.3° | 0.1° |
| C33 | C32 | N31 | H321 | 120.8° | 120.1° |
| C33 | C32 | N31 | H322 | 120.8° | 120.1° |
| C33 | C32 | N31 | C30 | 173.0° | 174.2° |
| C32 | C33 | C34 | H331 | 120.3° | 120.0° |
| C32 | C33 | C34 | H332 | 120.3° | 119.9° |
| C33 | C32 | N31 | C41 | 52.1° | 61.7° |
| C32 | C33 | C34 | C35 | 177.4° | 177.5° |
| C32 | C33 | C34 | C40 | 53.9° | 57.6° |
| C33 | C32 | H321 | H322 | 117.7° | 120.0° |
| C32 | C33 | H331 | H332 | 119.2° | 120.1° |
| C32 | C33 | C34 | H341 | 65.4° | 62.3° |
| C32 | N31 | C30 | C41 | 120.5° | 124.2° |
| N31 | C32 | C33 | C34 | 54.1° | 59.2° |
| C32 | N31 | C41 | C40 | 52.7° | 61.7° |
| C32 | N31 | C30 | H302 | 173.1° | 70.0° |
| C32 | N31 | C30 | H301 | 54.4° | 50.0° |
| N31 | C32 | H321 | H322 | 117.6° | 119.9° |
| N31 | C32 | C33 | H331 | 174.4° | 179.1° |
| N31 | C32 | C33 | H332 | 66.1° | 60.7° |
| C32 | N31 | C41 | H411 | 173.4° | 58.4° |
| C32 | N31 | C41 | H412 | 68.1° | 178.3° |
| C30 | N31 | C41 | C40 | 175.1° | 174.1° |
| N31 | C30 | H302 | H301 | 118.1° | 120.0° |
| C30 | N31 | C32 | H321 | 66.3° | 54.1° |
| C30 | N31 | C32 | H322 | 52.2° | 65.7° |
| C30 | N31 | C41 | H411 | 64.1° | 65.8° |
| C30 | N31 | C41 | H412 | 54.4° | 54.1° |
| C33 | C34 | C35 | C40 | 123.3° | 119.7° |
| C33 | C34 | C35 | H341 | 117.7° | 120.2° |
| C33 | C34 | C40 | H341 | 119.2° | 119.9° |
| C33 | C34 | C40 | C41 | 54.2° | 57.6° |
| C33 | C34 | C35 | N36 | 167.9° | 175.0° |
| C34 | C33 | C32 | H321 | 174.9° | 179.2° |
| C34 | C33 | C32 | H322 | 66.6° | 60.9° |
| C34 | C33 | H331 | H332 | 119.2° | 120.0° |
| C33 | C34 | C35 | H352 | 48.0° | 55.0° |
| C33 | C34 | C35 | H351 | 72.1° | 65.0° |
| C33 | C34 | C40 | H402 | 174.4° | 177.6° |
| C33 | C34 | C40 | H401 | 66.0° | 62.3° |
| N31 | C41 | C40 | C34 | 55.4° | 59.2° |
| N31 | C41 | C40 | H411 | 120.7° | 120.0° |
| N31 | C41 | C40 | H412 | 120.7° | 120.0° |
| C41 | N31 | C30 | H302 | 52.6° | 54.2° |
| C41 | N31 | C30 | H301 | 66.1° | 174.2° |
| C41 | N31 | C32 | H321 | 172.9° | 178.2° |
| C41 | N31 | C32 | H322 | 68.6° | 58.4° |
| N31 | C41 | C40 | H402 | 175.6° | 179.1° |
| N31 | C41 | C40 | H401 | 64.8° | 60.8° |
| N31 | C41 | H411 | H412 | 117.7° | 119.9° |
| C35 | C34 | C40 | H341 | 118.5° | 120.1° |
| C35 | C34 | C40 | C41 | 176.5° | 177.6° |
| C34 | C35 | N36 | H352 | 119.9° | 120.0° |
| C34 | C35 | N36 | H351 | 120.0° | 120.0° |
| C34 | C35 | N36 | C37 | 175.1° | 180.0° |
| C35 | C34 | C33 | H331 | 62.4° | 62.5° |
| C35 | C34 | C33 | H332 | 57.1° | 57.6° |
| C34 | C35 | H352 | H351 | 120.1° | 120.0° |
| C35 | C34 | C40 | H402 | 63.3° | 62.5° |
| C35 | C34 | C40 | H401 | 56.3° | 57.6° |
| C34 | C35 | N36 | H361 | 4.9° | 0.0° |
| C34 | C40 | C41 | H402 | 120.2° | 119.9° |
| C34 | C40 | C41 | H401 | 120.2° | 119.9° |
| C40 | C34 | C35 | N36 | 68.8° | 65.3° |
| C40 | C34 | C33 | H331 | 174.1° | 177.6° |
| C40 | C34 | C33 | H332 | 66.4° | 62.3° |
| C40 | C34 | C35 | H352 | 171.2° | 174.7° |
| C40 | C34 | C35 | H351 | 51.1° | 54.7° |
| C34 | C40 | H402 | H401 | 119.4° | 120.1° |
| C34 | C40 | C41 | H411 | 176.1° | 60.9° |
| C34 | C40 | C41 | H412 | 65.3° | 179.2° |
| C41 | C40 | C34 | H341 | 65.0° | 62.3° |
| C41 | C40 | H402 | H401 | 119.4° | 120.2° |
| C40 | C41 | H411 | H412 | 117.7° | 120.0° |
| C35 | N36 | C37 | H361 | 180.0° | 180.0° |
| C35 | N36 | C37 | O39 | 1.2° | 0.0° |
| C35 | N36 | C37 | C38 | 180.0° | 180.0° |
| N36 | C35 | C34 | H341 | 50.2° | 54.8° |
| N36 | C35 | H352 | H351 | 120.1° | 119.9° |
| N36 | C37 | O39 | C38 | 178.7° | 179.9° |
| C37 | N36 | C35 | H352 | 65.0° | 60.0° |
| C37 | N36 | C35 | H351 | 55.1° | 60.0° |
| N36 | C37 | C38 | H381 | 178.8° | 0.1° |
| N36 | C37 | C38 | H383 | 61.2° | 120.0° |
| N36 | C37 | C38 | H382 | 58.8° | 120.0° |
| O39 | C37 | C38 | H381 | 0.0° | 180.0° |
| O39 | C37 | C38 | H383 | 120.0° | 60.0° |
| O39 | C37 | C38 | H382 | 120.0° | 60.0° |
| O39 | C37 | N36 | H361 | 178.8° | 180.0° |
| C37 | C38 | H381 | H383 | 120.0° | 119.9° |
| C37 | C38 | H381 | H382 | 120.0° | 120.0° |
| C37 | C38 | H383 | H382 | 120.0° | 120.0° |
| C38 | C37 | N36 | H361 | 0.0° | 0.1° |
| H132 | C13 | C14 | H141 | 44.2° | 59.2° |
| H132 | C13 | C14 | H142 | 163.0° | 60.9° |
| H131 | C13 | C14 | H141 | 74.6° | 179.2° |
| H131 | C13 | C14 | H142 | 44.2° | 59.1° |
| H151 | C15 | C26 | H262 | 174.9° | 177.8° |
| H151 | C15 | C26 | H261 | 64.6° | 57.6° |
| H151 | C15 | C14 | H141 | 56.9° | 177.8° |
| H151 | C15 | C14 | H142 | 175.6° | 57.6° |
| H151 | C15 | C16 | H161 | 66.8° | 179.9° |
| H171 | C17 | C16 | H161 | 66.7° | 178.6° |
| H171 | C17 | C18 | H181 | 57.4° | 54.4° |
| H171 | C17 | C18 | H182 | 62.3° | 174.8° |
| H172 | C17 | C16 | H161 | 174.3° | 61.4° |
| H172 | C17 | C18 | H181 | 176.5° | 65.6° |
| H172 | C17 | C18 | H182 | 56.8° | 54.8° |
| H212 | C21 | N22 | H221 | 59.7° | 63.9° |
| H212 | C21 | N22 | H2 | 60.2° | 60.1° |
| H211 | C21 | N22 | H221 | 59.8° | 176.0° |
| H211 | C21 | N22 | H2 | 179.7° | 60.0° |
| H242 | C24 | C25 | H252 | 58.9° | 174.9° |
| H242 | C24 | C25 | H251 | 61.3° | 54.7° |
| H241 | C24 | C25 | H252 | 177.9° | 54.6° |
| H241 | C24 | C25 | H251 | 57.7° | 65.6° |
| H262 | C26 | C27 | H272 | 64.2° | 179.2° |
| H262 | C26 | C27 | H271 | 176.2° | 59.3° |
| H261 | C26 | C27 | H272 | 56.2° | 59.1° |
| H261 | C26 | C27 | H271 | 63.5° | 60.9° |
| H161 | C16 | C25 | H252 | 175.0° | 178.6° |
| H161 | C16 | C25 | H251 | 64.8° | 61.3° |
| H321 | C32 | C33 | H331 | 64.9° | 60.9° |
| H321 | C32 | C33 | H332 | 54.7° | 59.3° |
| H322 | C32 | C33 | H331 | 53.6° | 59.1° |
| H322 | C32 | C33 | H332 | 173.1° | 179.2° |
| H331 | C33 | C34 | H341 | 54.8° | 57.7° |
| H332 | C33 | C34 | H341 | 174.3° | 177.8° |
| H341 | C34 | C35 | H352 | 69.7° | 65.2° |
| H341 | C34 | C35 | H351 | 170.2° | 174.9° |
| H341 | C34 | C40 | H402 | 55.2° | 57.7° |
| H341 | C34 | C40 | H401 | 174.8° | 177.7° |
| H352 | C35 | N36 | H361 | 115.0° | 120.0° |
| H351 | C35 | N36 | H361 | 124.9° | 120.1° |
| H381 | C38 | H383 | H382 | 120.0° | 120.0° |
| H402 | C40 | C41 | H411 | 63.7° | 59.1° |
| H402 | C40 | C41 | H412 | 54.9° | 60.9° |
| H401 | C40 | C41 | H411 | 55.9° | 179.2° |
| H401 | C40 | C41 | H412 | 174.4° | 59.3° |
