A1AC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| O05 | C04 | doub | 1.21Å | 1.22Å | |
| N06 | C04 | sing | 1.35Å | 1.38Å | |
| C07 | N06 | sing | 1.47Å | 1.47Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| O09 | C08 | sing | 1.43Å | 1.44Å | |
| C10 | O09 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.51Å | 1.51Å | |
| N12 | C03 | sing | 1.47Å | 1.47Å | |
| C13 | N12 | sing | 1.35Å | 1.38Å | |
| O14 | C13 | doub | 1.21Å | 1.21Å | |
| C15 | C13 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.55Å | 1.51Å | |
| N17 | C16 | sing | 1.48Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| N21 | C20 | sing | 1.48Å | 1.44Å | |
| C22 | N21 | sing | 1.48Å | 1.43Å | |
| C23 | N21 | sing | 1.35Å | 1.37Å | |
| O24 | C23 | doub | 1.21Å | 1.21Å | |
| C25 | C23 | sing | 1.51Å | 1.47Å | |
| C26 | C25 | sing | 1.53Å | 1.49Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C28 | C27 | sing | 1.53Å | 1.48Å | |
| C29 | C27 | sing | 1.53Å | 1.48Å | |
| C18 | N17 | sing | 1.48Å | 1.46Å | |
| C30 | N17 | sing | 1.35Å | 1.38Å | |
| O31 | C30 | doub | 1.22Å | 1.21Å | |
| C32 | C30 | sing | 1.47Å | 1.44Å | |
| C33 | C32 | doub | 1.36Å | 1.38Å | Aromatic |
| N34 | C33 | sing | 1.31Å | 1.38Å | Aromatic |
| C35 | N34 | doub | 1.29Å | 1.30Å | Aromatic |
| S36 | C35 | sing | 1.71Å | 1.71Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| O37 | C02 | sing | 1.43Å | 1.42Å | |
| C38 | O37 | sing | 1.43Å | 1.42Å | |
| C39 | C38 | sing | 1.53Å | 1.51Å | |
| C40 | C39 | sing | 1.53Å | 1.54Å | |
| C41 | C40 | sing | 1.53Å | 1.54Å | |
| C42 | C41 | sing | 1.53Å | 1.54Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| N06 | C11 | sing | 1.47Å | 1.48Å | |
| C15 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C22 | sing | 1.53Å | 1.56Å | |
| C25 | C27 | sing | 1.53Å | 1.52Å | |
| C32 | S36 | sing | 1.76Å | 1.72Å | Aromatic |
| C39 | C44 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | 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 | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | 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 | H251 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | 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 | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.9° | 109.4° |
| C01 | C02 | O37 | 108.0° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.7° | 109.5° |
| O05 | C04 | N06 | 120.9° | 120.0° |
| O05 | C04 | C03 | 119.5° | 120.1° |
| C04 | N06 | C07 | 123.5° | 121.0° |
| N06 | C04 | C03 | 119.6° | 120.0° |
| C04 | N06 | C11 | 120.0° | 121.0° |
| N06 | C07 | C08 | 111.4° | 108.4° |
| C07 | N06 | C11 | 116.5° | 118.0° |
| N06 | C07 | H071 | 109.0° | 109.7° |
| N06 | C07 | H072 | 109.0° | 109.7° |
| C07 | C08 | O09 | 114.9° | 109.2° |
| C08 | C07 | H071 | 109.0° | 109.7° |
| C08 | C07 | H072 | 109.0° | 109.7° |
| C07 | C08 | H082 | 108.1° | 109.5° |
| C07 | C08 | H081 | 108.1° | 109.5° |
| C08 | O09 | C10 | 117.4° | 114.2° |
| O09 | C08 | H082 | 108.1° | 109.5° |
| O09 | C08 | H081 | 108.1° | 109.6° |
| O09 | C10 | C11 | 110.9° | 109.2° |
| O09 | C10 | H101 | 109.1° | 109.5° |
| O09 | C10 | H102 | 109.1° | 109.5° |
| C10 | C11 | N06 | 113.9° | 108.4° |
| C11 | C10 | H101 | 109.1° | 109.5° |
| C11 | C10 | H102 | 109.1° | 109.5° |
| C10 | C11 | H111 | 108.3° | 109.6° |
| C10 | C11 | H112 | 108.4° | 109.7° |
| C04 | C03 | N12 | 107.7° | 109.4° |
| C04 | C03 | C02 | 108.9° | 109.5° |
| C04 | C03 | H031 | 108.1° | 109.5° |
| C03 | N12 | C13 | 132.5° | 120.1° |
| N12 | C03 | C02 | 115.5° | 109.5° |
| C03 | N12 | H121 | 113.7° | 120.0° |
| N12 | C03 | H031 | 108.7° | 109.4° |
| N12 | C13 | O14 | 124.9° | 119.9° |
| N12 | C13 | C15 | 111.8° | 120.1° |
| C13 | N12 | H121 | 113.7° | 119.9° |
| O14 | C13 | C15 | 123.3° | 120.0° |
| C13 | C15 | C16 | 106.3° | 110.4° |
| C13 | C15 | C19 | 119.9° | 110.5° |
| C13 | C15 | H151 | 110.0° | 110.4° |
| C15 | C16 | N17 | 105.9° | 104.7° |
| C16 | C15 | C19 | 100.7° | 104.5° |
| C16 | C15 | H151 | 109.8° | 110.5° |
| C15 | C16 | H162 | 110.4° | 110.4° |
| C15 | C16 | H161 | 110.4° | 110.4° |
| C16 | N17 | C18 | 111.6° | 104.5° |
| C16 | N17 | C30 | 120.4° | 127.7° |
| N17 | C16 | H162 | 110.3° | 110.4° |
| N17 | C16 | H161 | 110.3° | 110.5° |
| C18 | C19 | C20 | 110.8° | 115.7° |
| C19 | C18 | N17 | 102.8° | 104.3° |
| C18 | C19 | C15 | 104.6° | 106.1° |
| C18 | C19 | C22 | 112.0° | 115.7° |
| C19 | C18 | H181 | 111.1° | 110.5° |
| C19 | C18 | H182 | 111.1° | 110.6° |
| C19 | C20 | N21 | 85.6° | 85.8° |
| C20 | C19 | C15 | 118.0° | 115.8° |
| C20 | C19 | C22 | 89.4° | 87.4° |
| C19 | C20 | H201 | 115.1° | 113.8° |
| C19 | C20 | H202 | 115.1° | 113.8° |
| C20 | N21 | C22 | 98.5° | 91.2° |
| C20 | N21 | C23 | 132.4° | 134.4° |
| N21 | C20 | H201 | 115.1° | 113.8° |
| N21 | C20 | H202 | 115.1° | 113.9° |
| C22 | N21 | C23 | 129.1° | 134.4° |
| N21 | C22 | C19 | 85.4° | 85.8° |
| N21 | C22 | H221 | 115.1° | 113.8° |
| N21 | C22 | H222 | 115.1° | 113.9° |
| N21 | C23 | O24 | 122.8° | 120.0° |
| N21 | C23 | C25 | 114.9° | 120.0° |
| O24 | C23 | C25 | 122.3° | 120.0° |
| C23 | C25 | C26 | 123.7° | 117.5° |
| C23 | C25 | C27 | 121.5° | 117.6° |
| C23 | C25 | H251 | 114.0° | 115.5° |
| C25 | C26 | C27 | 60.7° | 60.0° |
| C26 | C25 | C27 | 60.1° | 60.0° |
| C25 | C26 | H261 | 119.9° | 117.5° |
| C25 | C26 | H262 | 119.9° | 117.5° |
| C26 | C25 | H251 | 113.7° | 117.5° |
| C26 | C27 | C28 | 116.7° | 117.5° |
| C26 | C27 | C29 | 117.3° | 117.5° |
| C26 | C27 | C25 | 59.2° | 60.0° |
| C27 | C26 | H261 | 119.9° | 117.5° |
| C27 | C26 | H262 | 119.9° | 117.5° |
| C28 | C27 | C29 | 114.0° | 115.5° |
| C28 | C27 | C25 | 122.9° | 117.5° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C28 | H281 | 109.4° | 109.5° |
| C29 | C27 | C25 | 116.0° | 117.5° |
| C27 | C29 | H293 | 109.5° | 109.5° |
| C27 | C29 | H291 | 109.5° | 109.5° |
| C27 | C29 | H292 | 109.5° | 109.4° |
| C18 | N17 | C30 | 128.1° | 127.8° |
| N17 | C18 | H181 | 111.1° | 110.5° |
| N17 | C18 | H182 | 111.1° | 110.4° |
| N17 | C30 | O31 | 119.2° | 120.0° |
| N17 | C30 | C32 | 122.1° | 120.0° |
| O31 | C30 | C32 | 118.7° | 120.0° |
| C30 | C32 | C33 | 125.1° | 126.1° |
| C30 | C32 | S36 | 127.9° | 126.1° |
| C32 | C33 | N34 | 117.9° | 114.2° |
| C33 | C32 | S36 | 107.0° | 107.8° |
| C32 | C33 | H331 | 121.1° | 122.9° |
| C33 | N34 | C35 | 108.8° | 117.4° |
| N34 | C33 | H331 | 121.1° | 122.9° |
| N34 | C35 | S36 | 115.6° | 110.4° |
| N34 | C35 | H351 | 122.2° | 124.8° |
| C35 | S36 | C32 | 90.8° | 90.3° |
| S36 | C35 | H351 | 122.2° | 124.8° |
| C03 | C02 | O37 | 108.9° | 109.5° |
| C03 | C02 | H021 | 108.4° | 109.4° |
| C02 | C03 | H031 | 107.8° | 109.5° |
| C02 | O37 | C38 | 108.1° | 114.0° |
| O37 | C02 | H021 | 110.0° | 109.5° |
| O37 | C38 | C39 | 108.5° | 109.5° |
| O37 | C38 | H382 | 109.7° | 109.5° |
| O37 | C38 | H381 | 109.7° | 109.5° |
| C38 | C39 | C40 | 111.1° | 109.5° |
| C38 | C39 | C44 | 111.9° | 109.5° |
| C39 | C38 | H382 | 109.7° | 109.5° |
| C39 | C38 | H381 | 109.7° | 109.5° |
| C38 | C39 | H391 | 107.4° | 109.5° |
| C39 | C40 | C41 | 114.1° | 109.5° |
| C40 | C39 | C44 | 112.1° | 109.5° |
| C40 | C39 | H391 | 107.0° | 109.5° |
| C39 | C40 | H401 | 108.3° | 109.5° |
| C39 | C40 | H402 | 108.3° | 109.4° |
| C40 | C41 | C42 | 117.7° | 109.5° |
| C41 | C40 | H401 | 108.3° | 109.5° |
| C41 | C40 | H402 | 108.3° | 109.5° |
| C40 | C41 | H411 | 107.4° | 109.4° |
| C40 | C41 | H412 | 107.4° | 109.4° |
| C41 | C42 | C43 | 114.6° | 109.5° |
| C42 | C41 | H411 | 107.4° | 109.5° |
| C42 | C41 | H412 | 107.4° | 109.5° |
| C41 | C42 | H421 | 108.2° | 109.4° |
| C41 | C42 | H422 | 108.2° | 109.4° |
| C42 | C43 | C44 | 115.6° | 109.5° |
| C43 | C42 | H421 | 108.2° | 109.5° |
| C43 | C42 | H422 | 108.2° | 109.5° |
| C42 | C43 | H431 | 107.9° | 109.5° |
| C42 | C43 | H432 | 107.9° | 109.5° |
| C43 | C44 | C39 | 116.1° | 109.5° |
| C44 | C43 | H431 | 107.9° | 109.5° |
| C44 | C43 | H432 | 107.9° | 109.5° |
| C43 | C44 | H441 | 107.8° | 109.4° |
| C43 | C44 | H442 | 107.8° | 109.5° |
| N06 | C11 | H111 | 108.4° | 109.7° |
| N06 | C11 | H112 | 108.3° | 109.8° |
| C15 | C19 | C22 | 121.8° | 115.8° |
| C19 | C15 | H151 | 109.5° | 110.4° |
| C19 | C22 | H221 | 115.1° | 113.8° |
| C19 | C22 | H222 | 115.1° | 114.0° |
| C27 | C25 | H251 | 113.3° | 117.5° |
| C44 | C39 | H391 | 107.0° | 109.4° |
| C39 | C44 | H441 | 107.8° | 109.5° |
| C39 | C44 | H442 | 107.8° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.6° |
| H201 | C20 | H202 | 109.5° | 113.0° |
| H221 | C22 | H222 | 109.5° | 113.0° |
| H261 | C26 | H262 | 109.5° | 115.6° |
| H283 | C28 | H282 | 109.5° | 109.5° |
| H283 | C28 | H281 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.4° | 109.7° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.7° |
| H162 | C16 | H161 | 109.4° | 110.3° |
| H181 | C18 | H182 | 109.5° | 110.4° |
| H293 | C29 | H291 | 109.5° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.5° |
| H382 | C38 | H381 | 109.5° | 109.4° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 158.8° | 175.3° |
| C01 | C02 | C03 | N12 | 37.5° | 55.3° |
| C01 | C02 | C03 | O37 | 119.9° | 120.0° |
| C01 | C02 | C03 | H021 | 120.4° | 120.0° |
| C01 | C02 | O37 | H021 | 118.5° | 120.1° |
| C01 | C02 | O37 | C38 | 101.5° | 90.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 84.2° | 64.7° |
| O05 | C04 | N06 | C03 | 179.1° | 180.0° |
| O05 | C04 | N06 | C07 | 0.7° | 5.1° |
| O05 | C04 | C03 | N12 | 27.8° | 15.7° |
| O05 | C04 | C03 | C02 | 98.1° | 104.3° |
| O05 | C04 | N06 | C11 | 179.3° | 174.8° |
| O05 | C04 | C03 | H031 | 145.1° | 135.6° |
| C04 | N06 | C07 | C11 | 179.9° | 179.9° |
| C04 | N06 | C07 | C08 | 134.2° | 129.5° |
| C04 | N06 | C11 | C10 | 175.3° | 129.5° |
| N06 | C04 | C03 | N12 | 151.3° | 164.3° |
| N06 | C04 | C03 | C02 | 82.8° | 75.7° |
| N06 | C04 | C03 | H031 | 34.0° | 44.4° |
| C04 | N06 | C07 | H071 | 105.5° | 110.8° |
| C04 | N06 | C07 | H072 | 13.8° | 9.7° |
| C04 | N06 | C11 | H111 | 64.0° | 9.8° |
| C04 | N06 | C11 | H112 | 54.7° | 110.8° |
| N06 | C07 | C08 | H071 | 120.3° | 119.7° |
| N06 | C07 | C08 | H072 | 120.3° | 119.7° |
| N06 | C07 | C08 | O09 | 39.4° | 52.3° |
| C07 | N06 | C11 | C10 | 4.6° | 50.6° |
| C07 | N06 | C04 | C03 | 179.7° | 174.9° |
| N06 | C07 | H071 | H072 | 119.1° | 120.5° |
| N06 | C07 | C08 | H082 | 160.2° | 67.6° |
| N06 | C07 | C08 | H081 | 81.4° | 172.3° |
| C07 | N06 | C11 | H111 | 116.1° | 170.2° |
| C07 | N06 | C11 | H112 | 125.2° | 69.1° |
| C07 | C08 | O09 | H082 | 120.8° | 119.9° |
| C07 | C08 | O09 | H081 | 120.8° | 119.9° |
| C07 | C08 | O09 | C10 | 9.4° | 62.6° |
| C08 | C07 | N06 | C11 | 45.8° | 50.6° |
| C08 | C07 | H071 | H072 | 119.1° | 120.6° |
| C07 | C08 | H082 | H081 | 117.5° | 120.1° |
| C08 | O09 | C10 | C11 | 51.5° | 62.6° |
| C08 | O09 | C10 | H101 | 68.7° | 177.5° |
| C08 | O09 | C10 | H102 | 171.7° | 57.3° |
| O09 | C08 | C07 | H071 | 80.9° | 67.4° |
| O09 | C08 | C07 | H072 | 159.7° | 172.0° |
| O09 | C08 | H082 | H081 | 117.5° | 120.2° |
| O09 | C10 | C11 | H101 | 120.2° | 119.9° |
| O09 | C10 | C11 | H102 | 120.2° | 120.0° |
| O09 | C10 | C11 | N06 | 43.8° | 52.3° |
| O09 | C10 | H101 | H102 | 119.3° | 120.2° |
| C10 | O09 | C08 | H082 | 111.3° | 57.3° |
| C10 | O09 | C08 | H081 | 130.2° | 177.5° |
| O09 | C10 | C11 | H111 | 164.5° | 172.0° |
| O09 | C10 | C11 | H112 | 76.8° | 67.5° |
| C10 | C11 | N06 | H111 | 120.7° | 119.7° |
| C10 | C11 | N06 | H112 | 120.6° | 119.7° |
| C11 | C10 | H101 | H102 | 119.3° | 120.1° |
| C10 | C11 | H111 | H112 | 118.0° | 120.5° |
| C04 | C03 | N12 | C02 | 121.9° | 120.0° |
| C04 | C03 | N12 | H031 | 116.9° | 120.0° |
| C04 | C03 | N12 | C13 | 150.9° | 85.0° |
| C04 | C03 | C02 | H031 | 117.0° | 120.0° |
| C04 | C03 | C02 | O37 | 38.8° | 55.3° |
| C03 | C04 | N06 | C11 | 0.2° | 5.2° |
| C04 | C03 | N12 | H121 | 29.2° | 95.0° |
| C04 | C03 | C02 | H021 | 80.8° | 64.7° |
| C03 | N12 | C13 | H121 | 180.0° | 180.0° |
| C03 | N12 | C13 | O14 | 2.5° | 0.0° |
| C03 | N12 | C13 | C15 | 177.3° | 180.0° |
| N12 | C03 | C02 | H031 | 121.7° | 120.0° |
| N12 | C03 | C02 | O37 | 82.4° | 64.7° |
| N12 | C03 | C02 | H021 | 157.9° | 175.3° |
| N12 | C13 | O14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C15 | C16 | 102.5° | 159.3° |
| C13 | N12 | C03 | C02 | 87.3° | 155.0° |
| N12 | C13 | C15 | C19 | 144.4° | 85.5° |
| N12 | C13 | C15 | H151 | 16.3° | 36.9° |
| C13 | N12 | C03 | H031 | 34.0° | 35.0° |
| O14 | C13 | C15 | C16 | 77.4° | 20.7° |
| O14 | C13 | C15 | C19 | 35.7° | 94.4° |
| O14 | C13 | N12 | H121 | 177.4° | 180.0° |
| O14 | C13 | C15 | H151 | 163.9° | 143.2° |
| C13 | C15 | C16 | C19 | 125.7° | 118.8° |
| C13 | C15 | C16 | H151 | 119.0° | 122.4° |
| C13 | C15 | C16 | N17 | 95.7° | 142.5° |
| C13 | C15 | C19 | C18 | 78.1° | 119.1° |
| C13 | C15 | C19 | C20 | 158.2° | 111.1° |
| C13 | C15 | C19 | H151 | 128.4° | 122.4° |
| C13 | C15 | C19 | C22 | 49.9° | 10.8° |
| C15 | C13 | N12 | H121 | 2.7° | 0.0° |
| C13 | C15 | C16 | H162 | 23.7° | 23.7° |
| C13 | C15 | C16 | H161 | 144.9° | 98.6° |
| C15 | C16 | N17 | H162 | 119.5° | 118.8° |
| C15 | C16 | N17 | H161 | 119.5° | 118.9° |
| C16 | C15 | C19 | C18 | 37.8° | 0.3° |
| C16 | C15 | C19 | C20 | 85.8° | 130.1° |
| C15 | C16 | N17 | C18 | 11.5° | 38.9° |
| C15 | C16 | N17 | C30 | 168.1° | 141.1° |
| C16 | C15 | C19 | H151 | 115.6° | 118.9° |
| C16 | C15 | C19 | C22 | 165.9° | 129.6° |
| C15 | C16 | H162 | H161 | 121.7° | 122.3° |
| C16 | N17 | C18 | C19 | 12.6° | 38.6° |
| C16 | N17 | C18 | C30 | 179.6° | 180.0° |
| C16 | N17 | C30 | O31 | 0.7° | 5.6° |
| C16 | N17 | C30 | C32 | 178.8° | 174.4° |
| N17 | C16 | C15 | C19 | 30.0° | 23.7° |
| N17 | C16 | C15 | H151 | 145.4° | 95.1° |
| N17 | C16 | H162 | H161 | 121.6° | 122.4° |
| C16 | N17 | C18 | H181 | 131.5° | 157.3° |
| C16 | N17 | C18 | H182 | 106.3° | 80.3° |
| C18 | C19 | C20 | C15 | 120.5° | 125.0° |
| C18 | C19 | C20 | C22 | 113.4° | 117.4° |
| C18 | C19 | C20 | N21 | 105.5° | 94.4° |
| C18 | C19 | C22 | N21 | 104.3° | 94.4° |
| C19 | C18 | N17 | H181 | 118.9° | 118.7° |
| C19 | C18 | N17 | H182 | 118.9° | 118.9° |
| C19 | C18 | N17 | C30 | 167.8° | 141.4° |
| C18 | C19 | C15 | C22 | 128.1° | 129.8° |
| C18 | C19 | C15 | H151 | 153.4° | 118.6° |
| C18 | C19 | C20 | H201 | 10.2° | 19.8° |
| C18 | C19 | C20 | H202 | 138.8° | 151.3° |
| C18 | C19 | C22 | H221 | 11.3° | 151.4° |
| C18 | C19 | C22 | H222 | 140.1° | 19.8° |
| C19 | C18 | H181 | H182 | 123.1° | 122.7° |
| C19 | C20 | N21 | H201 | 115.6° | 114.2° |
| C19 | C20 | N21 | H202 | 115.6° | 114.2° |
| C19 | C20 | N21 | C22 | 8.7° | 23.8° |
| C19 | C20 | N21 | C23 | 172.0° | 156.1° |
| C20 | C19 | C18 | N17 | 96.7° | 106.7° |
| C20 | C19 | C15 | C22 | 108.3° | 100.3° |
| C20 | C19 | C15 | H151 | 29.8° | 11.3° |
| C19 | C20 | H201 | H202 | 131.4° | 131.9° |
| C20 | C19 | C22 | H221 | 123.6° | 91.1° |
| C20 | C19 | C22 | H222 | 107.7° | 137.3° |
| C20 | C19 | C18 | H181 | 22.2° | 12.0° |
| C20 | C19 | C18 | H182 | 144.4° | 134.5° |
| C20 | N21 | C22 | C23 | 179.4° | 179.9° |
| C20 | N21 | C23 | O24 | 0.5° | 179.9° |
| C20 | N21 | C23 | C25 | 178.7° | 0.1° |
| N21 | C20 | C19 | C15 | 134.0° | 140.5° |
| N21 | C20 | H201 | H202 | 131.4° | 132.0° |
| C20 | N21 | C22 | H221 | 124.2° | 90.4° |
| C20 | N21 | C22 | H222 | 107.1° | 138.2° |
| C22 | N21 | C23 | O24 | 179.7° | 0.1° |
| C22 | N21 | C23 | C25 | 0.5° | 180.0° |
| N21 | C22 | C19 | C15 | 131.0° | 140.5° |
| N21 | C22 | C19 | H221 | 115.6° | 114.1° |
| N21 | C22 | C19 | H222 | 115.6° | 114.3° |
| C22 | N21 | C20 | H201 | 124.3° | 138.0° |
| C22 | N21 | C20 | H202 | 107.0° | 90.4° |
| N21 | C22 | H221 | H222 | 131.5° | 131.8° |
| N21 | C23 | O24 | C25 | 179.2° | 180.0° |
| N21 | C23 | C25 | C26 | 179.9° | 111.3° |
| C23 | N21 | C22 | C19 | 172.1° | 156.1° |
| N21 | C23 | C25 | C27 | 107.0° | 180.0° |
| C23 | N21 | C20 | H201 | 56.4° | 41.8° |
| C23 | N21 | C20 | H202 | 72.3° | 89.7° |
| C23 | N21 | C22 | H221 | 56.5° | 89.7° |
| C23 | N21 | C22 | H222 | 72.3° | 41.7° |
| N21 | C23 | C25 | H251 | 34.3° | 34.3° |
| O24 | C23 | C25 | C26 | 0.7° | 68.6° |
| O24 | C23 | C25 | C27 | 72.2° | 0.0° |
| O24 | C23 | C25 | H251 | 146.5° | 145.7° |
| C23 | C25 | C26 | C27 | 109.9° | 107.5° |
| C23 | C25 | C26 | H251 | 145.9° | 145.0° |
| C23 | C25 | C27 | C28 | 142.7° | 145.0° |
| C23 | C25 | C27 | C29 | 5.9° | 0.0° |
| C23 | C25 | C27 | H251 | 141.6° | 145.0° |
| C23 | C25 | C26 | H261 | 140.4° | 145.0° |
| C23 | C25 | C26 | H262 | 0.2° | 0.0° |
| C25 | C26 | C27 | H261 | 109.6° | 107.5° |
| C25 | C26 | C27 | H262 | 109.6° | 107.5° |
| C26 | C25 | C27 | C28 | 103.8° | 107.5° |
| C26 | C25 | C27 | C29 | 107.7° | 107.5° |
| C26 | C25 | C27 | H251 | 104.9° | 107.5° |
| C25 | C26 | H261 | H262 | 144.3° | 145.7° |
| C26 | C27 | C28 | C29 | 141.8° | 145.7° |
| C27 | C26 | H261 | H262 | 144.4° | 145.7° |
| C26 | C27 | C28 | H283 | 180.0° | 8.6° |
| C26 | C27 | C28 | H282 | 60.0° | 111.4° |
| C26 | C27 | C28 | H281 | 60.0° | 128.6° |
| C26 | C27 | C29 | H293 | 180.0° | 111.3° |
| C26 | C27 | C29 | H291 | 60.0° | 8.8° |
| C26 | C27 | C29 | H292 | 60.0° | 128.7° |
| C28 | C27 | C29 | C25 | 151.4° | 145.7° |
| C28 | C27 | C26 | H261 | 4.4° | 0.0° |
| C28 | C27 | C26 | H262 | 136.4° | 145.0° |
| C27 | C28 | H283 | H282 | 120.0° | 120.0° |
| C27 | C28 | H283 | H281 | 120.0° | 120.0° |
| C27 | C28 | H282 | H281 | 120.0° | 120.0° |
| C28 | C27 | C25 | H251 | 1.1° | 0.0° |
| C28 | C27 | C29 | H293 | 38.4° | 34.4° |
| C28 | C27 | C29 | H291 | 81.6° | 154.5° |
| C28 | C27 | C29 | H292 | 158.4° | 85.6° |
| C29 | C27 | C26 | H261 | 144.9° | 145.1° |
| C29 | C27 | C26 | H262 | 4.2° | 0.0° |
| C29 | C27 | C28 | H283 | 38.2° | 154.3° |
| C29 | C27 | C28 | H282 | 158.2° | 34.3° |
| C29 | C27 | C28 | H281 | 81.8° | 85.7° |
| C29 | C27 | C25 | H251 | 147.4° | 145.0° |
| C27 | C29 | H293 | H291 | 120.0° | 120.0° |
| C27 | C29 | H293 | H292 | 120.0° | 120.0° |
| C27 | C29 | H291 | H292 | 120.0° | 120.0° |
| C18 | N17 | C30 | O31 | 179.7° | 174.4° |
| C18 | N17 | C30 | C32 | 1.6° | 5.6° |
| N17 | C18 | C19 | C15 | 31.4° | 23.2° |
| N17 | C18 | C19 | C22 | 165.2° | 153.1° |
| C18 | N17 | C16 | H162 | 131.0° | 79.9° |
| C18 | N17 | C16 | H161 | 108.0° | 157.8° |
| N17 | C18 | H181 | H182 | 123.1° | 122.4° |
| N17 | C30 | O31 | C32 | 178.2° | 180.0° |
| N17 | C30 | C32 | C33 | 159.1° | 173.7° |
| N17 | C30 | C32 | S36 | 20.4° | 6.0° |
| C30 | N17 | C16 | H162 | 48.7° | 100.1° |
| C30 | N17 | C16 | H161 | 72.4° | 22.2° |
| C30 | N17 | C18 | H181 | 48.9° | 22.7° |
| C30 | N17 | C18 | H182 | 73.3° | 99.7° |
| O31 | C30 | C32 | C33 | 19.0° | 6.2° |
| O31 | C30 | C32 | S36 | 161.5° | 174.0° |
| C30 | C32 | C33 | S36 | 179.6° | 179.8° |
| C30 | C32 | C33 | N34 | 179.6° | 180.0° |
| C30 | C32 | S36 | C35 | 179.6° | 179.9° |
| C30 | C32 | C33 | H331 | 0.4° | 0.0° |
| C32 | C33 | N34 | H331 | 180.0° | 179.9° |
| C32 | C33 | N34 | C35 | 0.0° | 0.0° |
| C33 | C32 | S36 | C35 | 0.1° | 0.3° |
| C33 | N34 | C35 | S36 | 0.1° | 0.3° |
| N34 | C33 | C32 | S36 | 0.0° | 0.2° |
| C33 | N34 | C35 | H351 | 179.9° | 179.9° |
| N34 | C35 | S36 | H351 | 180.0° | 179.9° |
| N34 | C35 | S36 | C32 | 0.1° | 0.3° |
| C35 | N34 | C33 | H331 | 180.0° | 180.0° |
| C03 | C02 | O37 | H021 | 118.6° | 119.9° |
| C03 | C02 | O37 | C38 | 135.6° | 150.0° |
| C02 | C03 | N12 | H121 | 92.7° | 24.9° |
| C03 | C02 | C01 | H011 | 180.0° | 60.1° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | O37 | C38 | C39 | 143.6° | 180.0° |
| O37 | C02 | C01 | H011 | 59.6° | 59.9° |
| O37 | C02 | C01 | H013 | 179.6° | 60.0° |
| O37 | C02 | C01 | H012 | 60.4° | 180.0° |
| O37 | C02 | C03 | H031 | 155.9° | 175.3° |
| C02 | O37 | C38 | H382 | 23.8° | 59.9° |
| C02 | O37 | C38 | H381 | 96.5° | 60.0° |
| O37 | C38 | C39 | H382 | 119.9° | 120.0° |
| O37 | C38 | C39 | H381 | 119.9° | 120.0° |
| O37 | C38 | C39 | C40 | 53.2° | 65.0° |
| O37 | C38 | C39 | C44 | 179.3° | 175.0° |
| C38 | O37 | C02 | H021 | 17.0° | 30.1° |
| O37 | C38 | H382 | H381 | 120.4° | 120.0° |
| O37 | C38 | C39 | H391 | 63.5° | 55.0° |
| C38 | C39 | C40 | C44 | 126.1° | 120.0° |
| C38 | C39 | C40 | H391 | 116.9° | 120.0° |
| C38 | C39 | C40 | C41 | 172.8° | 180.0° |
| C38 | C39 | C44 | C43 | 173.8° | 180.0° |
| C38 | C39 | C44 | H391 | 117.4° | 120.0° |
| C39 | C38 | H382 | H381 | 120.4° | 120.0° |
| C38 | C39 | C40 | H401 | 52.1° | 60.0° |
| C38 | C39 | C40 | H402 | 66.5° | 60.0° |
| C38 | C39 | C44 | H441 | 52.9° | 60.0° |
| C38 | C39 | C44 | H442 | 65.2° | 60.0° |
| C39 | C40 | C41 | H401 | 120.7° | 120.0° |
| C39 | C40 | C41 | H402 | 120.7° | 120.0° |
| C39 | C40 | C41 | C42 | 42.6° | 60.0° |
| C40 | C39 | C44 | C43 | 48.2° | 60.0° |
| C40 | C39 | C44 | H391 | 117.0° | 120.0° |
| C40 | C39 | C38 | H382 | 173.0° | 55.0° |
| C40 | C39 | C38 | H381 | 66.7° | 175.0° |
| C39 | C40 | H401 | H402 | 117.9° | 120.0° |
| C39 | C40 | C41 | H411 | 163.8° | 180.0° |
| C39 | C40 | C41 | H412 | 78.6° | 60.0° |
| C40 | C39 | C44 | H441 | 72.8° | 180.0° |
| C40 | C39 | C44 | H442 | 169.2° | 60.0° |
| C40 | C41 | C42 | H411 | 121.2° | 120.0° |
| C40 | C41 | C42 | H412 | 121.2° | 120.0° |
| C40 | C41 | C42 | C43 | 36.7° | 60.0° |
| C41 | C40 | C39 | C44 | 46.8° | 60.0° |
| C41 | C40 | C39 | H391 | 70.2° | 60.0° |
| C41 | C40 | H401 | H402 | 117.9° | 120.0° |
| C40 | C41 | H411 | H412 | 116.3° | 119.9° |
| C40 | C41 | C42 | H421 | 84.0° | 60.0° |
| C40 | C41 | C42 | H422 | 157.5° | 180.0° |
| C41 | C42 | C43 | H421 | 120.8° | 120.0° |
| C41 | C42 | C43 | H422 | 120.8° | 119.9° |
| C41 | C42 | C43 | C44 | 36.4° | 60.0° |
| C42 | C41 | C40 | H401 | 78.1° | 60.0° |
| C42 | C41 | C40 | H402 | 163.3° | 180.0° |
| C42 | C41 | H411 | H412 | 116.3° | 120.1° |
| C41 | C42 | H421 | H422 | 117.6° | 120.0° |
| C41 | C42 | C43 | H431 | 157.2° | 180.0° |
| C41 | C42 | C43 | H432 | 84.6° | 60.0° |
| C42 | C43 | C44 | H431 | 120.9° | 120.0° |
| C42 | C43 | C44 | H432 | 120.9° | 120.0° |
| C42 | C43 | C44 | C39 | 43.6° | 60.0° |
| C43 | C42 | C41 | H411 | 157.9° | 180.0° |
| C43 | C42 | C41 | H412 | 84.4° | 60.0° |
| C43 | C42 | H421 | H422 | 117.6° | 120.1° |
| C42 | C43 | H431 | H432 | 117.2° | 120.0° |
| C42 | C43 | C44 | H441 | 77.4° | 180.0° |
| C42 | C43 | C44 | H442 | 164.5° | 60.0° |
| C43 | C44 | C39 | H441 | 121.0° | 120.0° |
| C43 | C44 | C39 | H442 | 120.9° | 120.0° |
| C43 | C44 | C39 | H391 | 68.8° | 60.0° |
| C44 | C43 | C42 | H421 | 84.4° | 60.0° |
| C44 | C43 | C42 | H422 | 157.1° | 179.9° |
| C44 | C43 | H431 | H432 | 117.2° | 120.0° |
| C43 | C44 | H441 | H442 | 117.0° | 120.0° |
| N06 | C11 | C10 | H101 | 76.4° | 172.2° |
| N06 | C11 | C10 | H102 | 164.0° | 67.6° |
| C11 | N06 | C07 | H071 | 74.6° | 69.1° |
| C11 | N06 | C07 | H072 | 166.1° | 170.3° |
| N06 | C11 | H111 | H112 | 118.0° | 120.6° |
| C15 | C19 | C20 | H201 | 110.3° | 105.3° |
| C15 | C19 | C20 | H202 | 18.4° | 26.2° |
| C15 | C19 | C22 | H221 | 113.4° | 26.4° |
| C15 | C19 | C22 | H222 | 15.3° | 105.2° |
| C19 | C15 | C16 | H162 | 149.4° | 95.1° |
| C19 | C15 | C16 | H161 | 89.4° | 142.6° |
| C15 | C19 | C18 | H181 | 150.4° | 141.9° |
| C15 | C19 | C18 | H182 | 87.5° | 95.6° |
| C22 | C19 | C15 | H151 | 78.5° | 111.6° |
| C22 | C19 | C20 | H201 | 123.6° | 137.2° |
| C22 | C19 | C20 | H202 | 107.8° | 91.3° |
| C19 | C22 | H221 | H222 | 131.5° | 132.1° |
| C22 | C19 | C18 | H181 | 75.9° | 88.2° |
| C22 | C19 | C18 | H182 | 46.3° | 34.3° |
| C25 | C27 | C28 | H283 | 111.0° | 60.0° |
| C25 | C27 | C28 | H282 | 9.0° | 180.0° |
| C25 | C27 | C28 | H281 | 129.0° | 60.0° |
| C25 | C27 | C29 | H293 | 113.0° | 179.9° |
| C25 | C27 | C29 | H291 | 127.0° | 59.9° |
| C25 | C27 | C29 | H292 | 7.1° | 60.1° |
| S36 | C32 | C33 | H331 | 179.9° | 179.7° |
| C32 | S36 | C35 | H351 | 179.9° | 179.8° |
| C44 | C39 | C38 | H382 | 60.8° | 65.0° |
| C44 | C39 | C38 | H381 | 59.4° | 55.0° |
| C44 | C39 | C40 | H401 | 73.9° | 60.0° |
| C44 | C39 | C40 | H402 | 167.4° | 180.0° |
| C39 | C44 | C43 | H431 | 164.5° | 180.0° |
| C39 | C44 | C43 | H432 | 77.3° | 60.0° |
| C39 | C44 | H441 | H442 | 117.0° | 120.0° |
| H101 | C10 | C11 | H111 | 44.3° | 68.1° |
| H101 | C10 | C11 | H112 | 163.0° | 52.5° |
| H102 | C10 | C11 | H111 | 75.3° | 52.0° |
| H102 | C10 | C11 | H112 | 43.4° | 172.6° |
| H121 | N12 | C03 | H031 | 146.1° | 145.0° |
| H151 | C15 | C16 | H162 | 95.2° | 146.1° |
| H151 | C15 | C16 | H161 | 25.9° | 23.8° |
| H261 | C26 | C25 | H251 | 5.4° | 0.0° |
| H262 | C26 | C25 | H251 | 146.1° | 145.0° |
| H283 | C28 | H282 | H281 | 120.0° | 120.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 59.8° | 180.0° |
| H013 | C01 | C02 | H021 | 60.3° | 60.1° |
| H012 | C01 | C02 | H021 | 179.8° | 59.9° |
| H021 | C02 | C03 | H031 | 36.2° | 55.3° |
| H071 | C07 | C08 | H082 | 39.9° | 172.7° |
| H071 | C07 | C08 | H081 | 158.3° | 52.6° |
| H072 | C07 | C08 | H082 | 79.5° | 52.1° |
| H072 | C07 | C08 | H081 | 38.9° | 68.0° |
| H293 | C29 | H291 | H292 | 120.0° | 120.0° |
| H382 | C38 | C39 | H391 | 56.4° | 175.1° |
| H381 | C38 | C39 | H391 | 176.6° | 65.0° |
| H391 | C39 | C40 | H401 | 169.1° | 180.0° |
| H391 | C39 | C40 | H402 | 50.4° | 60.0° |
| H391 | C39 | C44 | H441 | 170.3° | 60.0° |
| H391 | C39 | C44 | H442 | 52.2° | 180.0° |
| H401 | C40 | C41 | H411 | 43.1° | 60.0° |
| H401 | C40 | C41 | H412 | 160.7° | 180.0° |
| H402 | C40 | C41 | H411 | 75.6° | 60.0° |
| H402 | C40 | C41 | H412 | 42.1° | 59.9° |
| H411 | C41 | C42 | H421 | 37.1° | 60.0° |
| H411 | C41 | C42 | H422 | 81.3° | 60.0° |
| H412 | C41 | C42 | H421 | 154.8° | 180.0° |
| H412 | C41 | C42 | H422 | 36.3° | 60.0° |
| H421 | C42 | C43 | H431 | 36.5° | 60.0° |
| H421 | C42 | C43 | H432 | 154.7° | 180.0° |
| H422 | C42 | C43 | H431 | 82.0° | 60.1° |
| H422 | C42 | C43 | H432 | 36.2° | 60.0° |
| H431 | C43 | C44 | H441 | 43.5° | 60.0° |
| H431 | C43 | C44 | H442 | 74.6° | 60.0° |
| H432 | C43 | C44 | H441 | 161.7° | 60.0° |
| H432 | C43 | C44 | H442 | 43.6° | 180.0° |
