A1DKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.54Å | |
| C07 | O08 | doub | 1.22Å | 1.18Å | |
| C07 | N09 | sing | 1.35Å | 1.47Å | |
| N09 | O10 | sing | 1.42Å | 1.41Å | |
| C01 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| N12 | C13 | sing | 1.47Å | 1.53Å | |
| C13 | N14 | sing | 1.48Å | 1.35Å | |
| N14 | C15 | sing | 1.48Å | 1.57Å | |
| C15 | C16 | sing | 1.51Å | 1.62Å | |
| C16 | N12 | sing | 1.35Å | 1.29Å | |
| C15 | C17 | sing | 1.53Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | N19 | sing | 1.47Å | 1.45Å | |
| N19 | C20 | sing | 1.47Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | C15 | sing | 1.53Å | 1.49Å | |
| N14 | C22 | sing | 1.40Å | 1.49Å | |
| C16 | O23 | doub | 1.21Å | 1.18Å | |
| N19 | C24 | sing | 1.47Å | 1.22Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | O27 | sing | 1.43Å | 1.39Å | |
| C26 | N28 | sing | 1.47Å | 1.45Å | |
| C26 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.51Å | 1.54Å | |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| N28 | C41 | sing | 1.35Å | 1.47Å | |
| C41 | O42 | sing | 1.35Å | 1.42Å | |
| C41 | O43 | doub | 1.21Å | 1.18Å | |
| O42 | C44 | sing | 1.45Å | 1.43Å | |
| C44 | C45 | sing | 1.53Å | 1.55Å | |
| C44 | C46 | sing | 1.53Å | 1.54Å | |
| C44 | C47 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | 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 | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C45 | H453 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.0° | 120.1° |
| C02 | C01 | C06 | 121.2° | 120.3° |
| C02 | C01 | C11 | 123.4° | 119.8° |
| C01 | C02 | H021 | 120.5° | 119.9° |
| C02 | C03 | C04 | 120.0° | 119.9° |
| C03 | C02 | H021 | 120.5° | 120.0° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C03 | C04 | C05 | 119.5° | 119.7° |
| C03 | C04 | C07 | 120.7° | 120.2° |
| C04 | C03 | H031 | 120.0° | 120.1° |
| C04 | C05 | C06 | 120.9° | 119.8° |
| C05 | C04 | C07 | 119.8° | 120.1° |
| C04 | C05 | H051 | 119.6° | 120.1° |
| C05 | C06 | C01 | 119.3° | 120.2° |
| C06 | C05 | H051 | 119.5° | 120.1° |
| C05 | C06 | H061 | 120.4° | 119.9° |
| C06 | C01 | C11 | 115.3° | 119.9° |
| C01 | C06 | H061 | 120.3° | 119.9° |
| C04 | C07 | O08 | 118.3° | 120.0° |
| C04 | C07 | N09 | 121.6° | 120.0° |
| O08 | C07 | N09 | 120.0° | 120.0° |
| C07 | N09 | O10 | 122.5° | 120.0° |
| C07 | N09 | H091 | 118.8° | 120.0° |
| O10 | N09 | H091 | 118.7° | 120.0° |
| N09 | O10 | H101 | 109.5° | 114.0° |
| C01 | C11 | N12 | 108.9° | 109.5° |
| C01 | C11 | H111 | 109.6° | 109.5° |
| C01 | C11 | H112 | 109.6° | 109.5° |
| C11 | N12 | C13 | 122.1° | 125.2° |
| C11 | N12 | C16 | 127.2° | 125.2° |
| N12 | C11 | H111 | 109.6° | 109.5° |
| N12 | C11 | H112 | 109.6° | 109.5° |
| N12 | C13 | N14 | 109.4° | 106.2° |
| C13 | N12 | C16 | 110.7° | 109.6° |
| N12 | C13 | H132 | 109.5° | 110.1° |
| N12 | C13 | H131 | 109.5° | 110.1° |
| C13 | N14 | C15 | 105.6° | 103.1° |
| C13 | N14 | C22 | 118.6° | 111.0° |
| N14 | C13 | H132 | 109.5° | 110.1° |
| N14 | C13 | H131 | 109.5° | 110.1° |
| N14 | C15 | C16 | 101.7° | 105.3° |
| N14 | C15 | C17 | 101.7° | 110.1° |
| N14 | C15 | C21 | 139.9° | 110.1° |
| C15 | N14 | C22 | 128.7° | 111.0° |
| C15 | C16 | N12 | 107.8° | 108.4° |
| C16 | C15 | C17 | 118.3° | 110.4° |
| C16 | C15 | C21 | 89.0° | 110.4° |
| C15 | C16 | O23 | 135.7° | 125.8° |
| N12 | C16 | O23 | 115.7° | 125.8° |
| C15 | C17 | C18 | 114.4° | 109.3° |
| C17 | C15 | C21 | 106.9° | 110.3° |
| C15 | C17 | H172 | 108.2° | 109.5° |
| C15 | C17 | H171 | 108.3° | 109.5° |
| C17 | C18 | N19 | 114.6° | 109.4° |
| C18 | C17 | H172 | 108.3° | 109.5° |
| C18 | C17 | H171 | 108.2° | 109.5° |
| C17 | C18 | H182 | 108.2° | 109.5° |
| C17 | C18 | H181 | 108.2° | 109.5° |
| C18 | N19 | C20 | 110.9° | 111.3° |
| C18 | N19 | C24 | 114.5° | 111.0° |
| N19 | C18 | H182 | 108.2° | 109.5° |
| N19 | C18 | H181 | 108.1° | 109.4° |
| N19 | C20 | C21 | 110.3° | 109.4° |
| C20 | N19 | C24 | 107.8° | 110.9° |
| N19 | C20 | H202 | 109.2° | 109.5° |
| N19 | C20 | H201 | 109.3° | 109.4° |
| C20 | C21 | C15 | 118.5° | 109.3° |
| C21 | C20 | H202 | 109.2° | 109.5° |
| C21 | C20 | H201 | 109.3° | 109.5° |
| C20 | C21 | H212 | 107.2° | 109.5° |
| C20 | C21 | H211 | 107.2° | 109.5° |
| C15 | C21 | H212 | 107.2° | 109.5° |
| C15 | C21 | H211 | 107.2° | 109.5° |
| N14 | C22 | C36 | 118.9° | 120.1° |
| N14 | C22 | C40 | 123.2° | 120.1° |
| N19 | C24 | C25 | 116.3° | 109.4° |
| N19 | C24 | H241 | 107.8° | 109.5° |
| N19 | C24 | H242 | 107.7° | 109.5° |
| C24 | C25 | C26 | 113.2° | 109.5° |
| C24 | C25 | O27 | 109.6° | 109.5° |
| C25 | C24 | H241 | 107.7° | 109.4° |
| C25 | C24 | H242 | 107.8° | 109.4° |
| C24 | C25 | H251 | 108.0° | 109.5° |
| C26 | C25 | O27 | 107.4° | 109.4° |
| C25 | C26 | N28 | 110.6° | 109.5° |
| C25 | C26 | C29 | 110.4° | 109.5° |
| C26 | C25 | H251 | 108.3° | 109.5° |
| C25 | C26 | H261 | 108.8° | 109.4° |
| O27 | C25 | H251 | 110.3° | 109.4° |
| C25 | O27 | H271 | 109.5° | 114.0° |
| N28 | C26 | C29 | 108.2° | 109.5° |
| C26 | N28 | C41 | 122.2° | 120.0° |
| N28 | C26 | H261 | 109.9° | 109.4° |
| C26 | N28 | H281 | 118.9° | 120.0° |
| C26 | C29 | C30 | 110.8° | 109.5° |
| C29 | C26 | H261 | 108.9° | 109.5° |
| C26 | C29 | H292 | 109.1° | 109.5° |
| C26 | C29 | H291 | 109.1° | 109.5° |
| C29 | C30 | C31 | 120.9° | 120.0° |
| C29 | C30 | C35 | 118.5° | 120.0° |
| C30 | C29 | H292 | 109.1° | 109.5° |
| C30 | C29 | H291 | 109.1° | 109.5° |
| C30 | C31 | C32 | 119.0° | 120.0° |
| C31 | C30 | C35 | 120.6° | 120.0° |
| C30 | C31 | H311 | 120.5° | 120.0° |
| C31 | C32 | C33 | 120.7° | 120.0° |
| C32 | C31 | H311 | 120.5° | 120.0° |
| C31 | C32 | H321 | 119.6° | 119.9° |
| C32 | C33 | C34 | 119.6° | 120.0° |
| C33 | C32 | H321 | 119.6° | 120.0° |
| C32 | C33 | H331 | 120.2° | 120.0° |
| C33 | C34 | C35 | 120.2° | 120.0° |
| C34 | C33 | H331 | 120.2° | 120.0° |
| C33 | C34 | H341 | 119.9° | 120.0° |
| C34 | C35 | C30 | 119.9° | 120.0° |
| C35 | C34 | H341 | 119.9° | 120.0° |
| C34 | C35 | H351 | 120.1° | 120.0° |
| C30 | C35 | H351 | 120.1° | 120.0° |
| C22 | C36 | C37 | 120.7° | 119.9° |
| C36 | C22 | C40 | 117.8° | 119.9° |
| C22 | C36 | H361 | 119.6° | 120.0° |
| C36 | C37 | C38 | 121.0° | 120.1° |
| C37 | C36 | H361 | 119.6° | 120.1° |
| C36 | C37 | H371 | 119.5° | 120.0° |
| C37 | C38 | C39 | 119.2° | 120.1° |
| C38 | C37 | H371 | 119.5° | 119.9° |
| C37 | C38 | H381 | 120.4° | 119.9° |
| C38 | C39 | C40 | 120.3° | 120.1° |
| C39 | C38 | H381 | 120.4° | 119.9° |
| C38 | C39 | H391 | 119.8° | 119.9° |
| C39 | C40 | C22 | 120.9° | 119.9° |
| C40 | C39 | H391 | 119.8° | 120.0° |
| C39 | C40 | H401 | 119.5° | 120.0° |
| C22 | C40 | H401 | 119.6° | 120.1° |
| N28 | C41 | O42 | 117.4° | 120.0° |
| N28 | C41 | O43 | 120.7° | 120.0° |
| C41 | N28 | H281 | 118.9° | 120.0° |
| O42 | C41 | O43 | 121.9° | 120.0° |
| C41 | O42 | C44 | 119.1° | 117.0° |
| O42 | C44 | C45 | 111.5° | 109.4° |
| O42 | C44 | C46 | 111.8° | 109.5° |
| O42 | C44 | C47 | 106.7° | 109.5° |
| C45 | C44 | C46 | 111.7° | 109.5° |
| C45 | C44 | C47 | 107.8° | 109.5° |
| C44 | C45 | H453 | 109.5° | 109.5° |
| C44 | C45 | H452 | 109.5° | 109.5° |
| C44 | C45 | H451 | 109.4° | 109.5° |
| C46 | C44 | C47 | 107.1° | 109.5° |
| C44 | C46 | H461 | 109.5° | 109.5° |
| C44 | C46 | H462 | 109.5° | 109.5° |
| C44 | C46 | H463 | 109.5° | 109.5° |
| C44 | C47 | H472 | 109.5° | 109.5° |
| C44 | C47 | H471 | 109.4° | 109.5° |
| C44 | C47 | H473 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 110.1° |
| H172 | C17 | H171 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.4° |
| H453 | C45 | H452 | 109.5° | 109.5° |
| H453 | C45 | H451 | 109.5° | 109.4° |
| H452 | C45 | H451 | 109.5° | 109.4° |
| H461 | C46 | H462 | 109.4° | 109.4° |
| H461 | C46 | H463 | 109.5° | 109.4° |
| H462 | C46 | H463 | 109.5° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.4° |
| H472 | C47 | H473 | 109.4° | 109.5° |
| H471 | C47 | H473 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C02 | C01 | C06 | C05 | 1.4° | 0.6° |
| C02 | C01 | C06 | C11 | 178.2° | 179.7° |
| C02 | C01 | C11 | N12 | 31.7° | 90.0° |
| C02 | C01 | C11 | H111 | 151.6° | 150.0° |
| C02 | C01 | C11 | H112 | 88.3° | 30.0° |
| C01 | C02 | C03 | H031 | 179.5° | 179.9° |
| C02 | C01 | C06 | H061 | 178.6° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | C06 | 1.1° | 0.3° |
| C02 | C03 | C04 | C07 | 179.7° | 180.0° |
| C03 | C02 | C01 | C11 | 179.2° | 180.0° |
| C03 | C04 | C05 | C07 | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.3° |
| C03 | C04 | C07 | O08 | 3.8° | 0.0° |
| C03 | C04 | C07 | N09 | 175.4° | 180.0° |
| C04 | C03 | C02 | H021 | 179.5° | 180.0° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.9° | 0.6° |
| C05 | C04 | C07 | O08 | 176.5° | 179.9° |
| C05 | C04 | C07 | N09 | 4.4° | 0.0° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C06 | H061 | 179.1° | 180.0° |
| C05 | C06 | C01 | H061 | 180.0° | 179.4° |
| C06 | C05 | C04 | C07 | 179.5° | 179.7° |
| C05 | C06 | C01 | C11 | 179.6° | 179.7° |
| C06 | C01 | C11 | N12 | 146.5° | 90.3° |
| C06 | C01 | C11 | H111 | 26.6° | 29.7° |
| C06 | C01 | C11 | H112 | 93.6° | 149.7° |
| C06 | C01 | C02 | H021 | 178.9° | 179.7° |
| C01 | C06 | C05 | H051 | 179.1° | 179.7° |
| C04 | C07 | O08 | N09 | 179.2° | 180.0° |
| C04 | C07 | N09 | O10 | 180.0° | 180.0° |
| C07 | C04 | C03 | H031 | 0.3° | 0.0° |
| C07 | C04 | C05 | H051 | 0.5° | 0.0° |
| C04 | C07 | N09 | H091 | 0.0° | 0.0° |
| O08 | C07 | N09 | O10 | 0.8° | 0.0° |
| O08 | C07 | N09 | H091 | 179.2° | 180.0° |
| C07 | N09 | O10 | H091 | 180.0° | 180.0° |
| C07 | N09 | O10 | H101 | 0.4° | 180.0° |
| C01 | C11 | N12 | H111 | 119.9° | 120.0° |
| C01 | C11 | N12 | H112 | 119.9° | 120.0° |
| C01 | C11 | N12 | C13 | 68.8° | 90.0° |
| C01 | C11 | N12 | C16 | 114.0° | 90.0° |
| C01 | C11 | H111 | H112 | 120.3° | 120.0° |
| C11 | C01 | C02 | H021 | 0.8° | 0.0° |
| C11 | C01 | C06 | H061 | 0.4° | 0.3° |
| C11 | N12 | C13 | C16 | 177.6° | 180.0° |
| C11 | N12 | C13 | N14 | 164.2° | 162.6° |
| C11 | N12 | C16 | C15 | 178.1° | 179.4° |
| C11 | N12 | C16 | O23 | 6.6° | 0.6° |
| N12 | C11 | H111 | H112 | 120.2° | 120.0° |
| C11 | N12 | C13 | H132 | 44.2° | 43.4° |
| C11 | N12 | C13 | H131 | 75.8° | 78.3° |
| N12 | C13 | N14 | H132 | 120.0° | 119.2° |
| N12 | C13 | N14 | H131 | 120.0° | 119.2° |
| N12 | C13 | N14 | C15 | 22.4° | 26.6° |
| C13 | N12 | C16 | C15 | 4.5° | 0.7° |
| N12 | C13 | N14 | C22 | 175.6° | 145.4° |
| C13 | N12 | C16 | O23 | 176.0° | 179.3° |
| C13 | N12 | C11 | H111 | 51.1° | 150.0° |
| C13 | N12 | C11 | H112 | 171.3° | 30.0° |
| N12 | C13 | H132 | H131 | 120.0° | 121.7° |
| C13 | N14 | C15 | C22 | 149.5° | 118.9° |
| C13 | N14 | C15 | C16 | 18.9° | 25.9° |
| N14 | C13 | N12 | C16 | 18.2° | 17.5° |
| C13 | N14 | C15 | C17 | 141.4° | 144.9° |
| C13 | N14 | C15 | C21 | 83.7° | 93.2° |
| C13 | N14 | C22 | C36 | 22.8° | 172.9° |
| C13 | N14 | C22 | C40 | 157.1° | 7.4° |
| N14 | C13 | H132 | H131 | 120.1° | 121.6° |
| N14 | C15 | C16 | C17 | 110.3° | 118.8° |
| N14 | C15 | C16 | C21 | 141.0° | 118.9° |
| N14 | C15 | C16 | N12 | 8.2° | 16.3° |
| N14 | C15 | C17 | C21 | 151.5° | 121.8° |
| N14 | C15 | C17 | C18 | 159.8° | 178.3° |
| N14 | C15 | C21 | C20 | 177.5° | 178.3° |
| N14 | C15 | C16 | O23 | 160.8° | 163.7° |
| C15 | N14 | C22 | C36 | 168.9° | 58.9° |
| C15 | N14 | C22 | C40 | 11.0° | 121.4° |
| C15 | N14 | C13 | H132 | 142.4° | 145.8° |
| C15 | N14 | C13 | H131 | 97.6° | 92.6° |
| N14 | C15 | C17 | H172 | 39.1° | 61.8° |
| N14 | C15 | C17 | H171 | 79.4° | 58.3° |
| N14 | C15 | C21 | H212 | 56.2° | 58.3° |
| N14 | C15 | C21 | H211 | 61.2° | 61.8° |
| C15 | C16 | N12 | O23 | 171.5° | 180.0° |
| C16 | C15 | C17 | C21 | 98.2° | 122.4° |
| C16 | C15 | C17 | C18 | 49.5° | 65.9° |
| C16 | C15 | C21 | C20 | 70.4° | 65.9° |
| C16 | C15 | N14 | C22 | 168.4° | 144.7° |
| C16 | C15 | C17 | H172 | 71.2° | 54.0° |
| C16 | C15 | C17 | H171 | 170.3° | 174.1° |
| C16 | C15 | C21 | H212 | 50.9° | 174.1° |
| C16 | C15 | C21 | H211 | 168.3° | 54.1° |
| N12 | C16 | C15 | C17 | 118.4° | 135.2° |
| N12 | C16 | C15 | C21 | 132.9° | 102.5° |
| C16 | N12 | C11 | H111 | 126.0° | 30.1° |
| C16 | N12 | C11 | H112 | 5.9° | 150.0° |
| C16 | N12 | C13 | H132 | 138.2° | 136.7° |
| C16 | N12 | C13 | H131 | 101.8° | 101.7° |
| C15 | C17 | C18 | H172 | 120.7° | 120.0° |
| C15 | C17 | C18 | H171 | 120.7° | 120.0° |
| C15 | C17 | C18 | N19 | 55.5° | 58.4° |
| C17 | C15 | C21 | C20 | 48.9° | 56.5° |
| C17 | C15 | N14 | C22 | 69.1° | 96.2° |
| C17 | C15 | C16 | O23 | 50.6° | 44.8° |
| C15 | C17 | H172 | H171 | 117.8° | 120.1° |
| C15 | C17 | C18 | H182 | 65.3° | 61.6° |
| C15 | C17 | C18 | H181 | 176.2° | 178.4° |
| C17 | C15 | C21 | H212 | 170.2° | 63.5° |
| C17 | C15 | C21 | H211 | 72.4° | 176.4° |
| C17 | C18 | N19 | H182 | 120.8° | 120.0° |
| C17 | C18 | N19 | H181 | 120.7° | 120.0° |
| C17 | C18 | N19 | C20 | 54.3° | 62.1° |
| C18 | C17 | C15 | C21 | 48.7° | 56.5° |
| C17 | C18 | N19 | C24 | 176.5° | 173.8° |
| C18 | C17 | H172 | H171 | 117.8° | 120.1° |
| C17 | C18 | H182 | H181 | 117.6° | 120.1° |
| C18 | N19 | C20 | C24 | 126.1° | 124.2° |
| C18 | N19 | C20 | C21 | 50.0° | 62.1° |
| C18 | N19 | C24 | C25 | 68.6° | 75.8° |
| N19 | C18 | C17 | H172 | 176.2° | 178.4° |
| N19 | C18 | C17 | H171 | 65.2° | 61.6° |
| N19 | C18 | H182 | H181 | 117.6° | 120.0° |
| C18 | N19 | C20 | H202 | 70.1° | 177.9° |
| C18 | N19 | C20 | H201 | 170.2° | 57.9° |
| C18 | N19 | C24 | H241 | 170.5° | 44.1° |
| C18 | N19 | C24 | H242 | 52.4° | 164.2° |
| N19 | C20 | C21 | H202 | 120.1° | 120.0° |
| N19 | C20 | C21 | H201 | 120.2° | 119.9° |
| N19 | C20 | C21 | C15 | 51.1° | 58.3° |
| C20 | N19 | C24 | C25 | 167.5° | 159.9° |
| C20 | N19 | C18 | H182 | 66.5° | 57.9° |
| C20 | N19 | C18 | H181 | 175.0° | 177.9° |
| N19 | C20 | H202 | H201 | 119.6° | 120.0° |
| N19 | C20 | C21 | H212 | 172.3° | 61.6° |
| N19 | C20 | C21 | H211 | 70.2° | 178.3° |
| C20 | N19 | C24 | H241 | 46.6° | 80.2° |
| C20 | N19 | C24 | H242 | 71.5° | 39.9° |
| C20 | C21 | C15 | H212 | 121.3° | 120.0° |
| C20 | C21 | C15 | H211 | 121.3° | 120.0° |
| C21 | C20 | N19 | C24 | 176.1° | 173.7° |
| C21 | C20 | H202 | H201 | 119.6° | 120.1° |
| C20 | C21 | H212 | H211 | 115.9° | 120.0° |
| C21 | C15 | N14 | C22 | 65.7° | 25.7° |
| C21 | C15 | C16 | O23 | 58.1° | 77.5° |
| C21 | C15 | C17 | H172 | 169.4° | 176.4° |
| C21 | C15 | C17 | H171 | 72.1° | 63.5° |
| C15 | C21 | C20 | H202 | 69.1° | 178.3° |
| C15 | C21 | C20 | H201 | 171.2° | 61.6° |
| C15 | C21 | H212 | H211 | 115.9° | 120.1° |
| N14 | C22 | C36 | C40 | 179.9° | 179.7° |
| N14 | C22 | C36 | C37 | 179.9° | 179.7° |
| N14 | C22 | C40 | C39 | 179.8° | 179.7° |
| C22 | N14 | C13 | H132 | 64.4° | 95.3° |
| C22 | N14 | C13 | H131 | 55.6° | 26.3° |
| N14 | C22 | C36 | H361 | 0.1° | 0.3° |
| N14 | C22 | C40 | H401 | 0.1° | 0.2° |
| N19 | C24 | C25 | H241 | 121.0° | 120.0° |
| N19 | C24 | C25 | H242 | 121.0° | 120.0° |
| N19 | C24 | C25 | C26 | 176.9° | 176.0° |
| N19 | C24 | C25 | O27 | 63.1° | 64.1° |
| C24 | N19 | C18 | H182 | 55.7° | 66.3° |
| C24 | N19 | C18 | H181 | 62.8° | 53.7° |
| C24 | N19 | C20 | H202 | 55.9° | 53.7° |
| C24 | N19 | C20 | H201 | 63.8° | 66.3° |
| N19 | C24 | H241 | H242 | 116.9° | 120.1° |
| N19 | C24 | C25 | H251 | 57.0° | 55.9° |
| C24 | C25 | C26 | O27 | 121.2° | 120.0° |
| C24 | C25 | C26 | H251 | 119.7° | 120.1° |
| C24 | C25 | O27 | H251 | 118.8° | 120.0° |
| C24 | C25 | C26 | N28 | 56.2° | 175.0° |
| C24 | C25 | C26 | C29 | 63.6° | 65.0° |
| C25 | C24 | H241 | H242 | 116.9° | 119.9° |
| C24 | C25 | C26 | H261 | 177.0° | 55.1° |
| C24 | C25 | O27 | H271 | 180.0° | 59.9° |
| C26 | C25 | O27 | H251 | 117.8° | 120.0° |
| C25 | C26 | N28 | C29 | 121.1° | 120.1° |
| C25 | C26 | N28 | H261 | 120.2° | 119.9° |
| C25 | C26 | C29 | H261 | 119.4° | 120.0° |
| C25 | C26 | C29 | C30 | 163.1° | 175.0° |
| C25 | C26 | N28 | C41 | 134.2° | 155.0° |
| C26 | C25 | C24 | H241 | 62.1° | 56.0° |
| C26 | C25 | C24 | H242 | 56.0° | 64.0° |
| C25 | C26 | C29 | H292 | 76.7° | 65.0° |
| C25 | C26 | C29 | H291 | 42.9° | 54.9° |
| C25 | C26 | N28 | H281 | 45.8° | 25.1° |
| C26 | C25 | O27 | H271 | 56.6° | 60.0° |
| O27 | C25 | C26 | N28 | 65.0° | 65.0° |
| O27 | C25 | C26 | C29 | 175.3° | 55.0° |
| O27 | C25 | C24 | H241 | 57.8° | 175.9° |
| O27 | C25 | C24 | H242 | 175.9° | 55.9° |
| O27 | C25 | C26 | H261 | 55.8° | 175.0° |
| N28 | C26 | C29 | H261 | 119.4° | 119.9° |
| N28 | C26 | C29 | C30 | 75.7° | 65.0° |
| C26 | N28 | C41 | H281 | 180.0° | 179.9° |
| C26 | N28 | C41 | O42 | 168.2° | 180.0° |
| C26 | N28 | C41 | O43 | 11.7° | 0.1° |
| N28 | C26 | C25 | H251 | 175.9° | 54.9° |
| N28 | C26 | C29 | H292 | 44.5° | 55.0° |
| N28 | C26 | C29 | H291 | 164.1° | 175.0° |
| C26 | C29 | C30 | H292 | 120.2° | 120.0° |
| C26 | C29 | C30 | H291 | 120.2° | 120.0° |
| C26 | C29 | C30 | C31 | 98.5° | 90.0° |
| C26 | C29 | C30 | C35 | 81.3° | 90.3° |
| C29 | C26 | N28 | C41 | 104.7° | 84.9° |
| C29 | C26 | C25 | H251 | 56.2° | 174.9° |
| C26 | C29 | H292 | H291 | 119.4° | 120.0° |
| C29 | C26 | N28 | H281 | 75.3° | 95.0° |
| C29 | C30 | C31 | C35 | 179.7° | 179.7° |
| C29 | C30 | C31 | C32 | 179.8° | 180.0° |
| C29 | C30 | C35 | C34 | 179.6° | 179.8° |
| C30 | C29 | C26 | H261 | 43.7° | 55.0° |
| C30 | C29 | H292 | H291 | 119.4° | 120.0° |
| C29 | C30 | C31 | H311 | 0.3° | 0.0° |
| C29 | C30 | C35 | H351 | 0.4° | 0.3° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.3° | 0.1° |
| C31 | C30 | C35 | C34 | 0.7° | 0.6° |
| C31 | C30 | C29 | H292 | 21.7° | 30.0° |
| C31 | C30 | C29 | H291 | 141.3° | 150.0° |
| C30 | C31 | C32 | H321 | 179.7° | 180.0° |
| C31 | C30 | C35 | H351 | 179.3° | 179.9° |
| C31 | C32 | C33 | H321 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.3° | 0.0° |
| C32 | C31 | C30 | C35 | 0.5° | 0.3° |
| C31 | C32 | C33 | H331 | 179.7° | 180.0° |
| C32 | C33 | C34 | H331 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.5° | 0.2° |
| C33 | C32 | C31 | H311 | 179.7° | 180.0° |
| C32 | C33 | C34 | H341 | 179.5° | 179.9° |
| C33 | C34 | C35 | H341 | 180.0° | 179.8° |
| C33 | C34 | C35 | C30 | 0.7° | 0.5° |
| C34 | C33 | C32 | H321 | 179.7° | 180.0° |
| C33 | C34 | C35 | H351 | 179.3° | 180.0° |
| C34 | C35 | C30 | H351 | 180.0° | 179.5° |
| C35 | C34 | C33 | H331 | 179.5° | 179.8° |
| C35 | C30 | C29 | H292 | 158.5° | 149.6° |
| C35 | C30 | C29 | H291 | 38.9° | 29.7° |
| C35 | C30 | C31 | H311 | 179.5° | 179.7° |
| C30 | C35 | C34 | H341 | 179.3° | 179.7° |
| C22 | C36 | C37 | H361 | 180.0° | 180.0° |
| C22 | C36 | C37 | C38 | 0.3° | 0.0° |
| C36 | C22 | C40 | C39 | 0.3° | 0.0° |
| C22 | C36 | C37 | H371 | 179.7° | 180.0° |
| C36 | C22 | C40 | H401 | 179.7° | 180.0° |
| C36 | C37 | C38 | H371 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.4° | 0.0° |
| C37 | C36 | C22 | C40 | 0.1° | 0.0° |
| C36 | C37 | C38 | H381 | 179.6° | 180.0° |
| C37 | C38 | C39 | H381 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 0.2° | 0.0° |
| C38 | C37 | C36 | H361 | 179.7° | 180.0° |
| C37 | C38 | C39 | H391 | 179.8° | 180.0° |
| C38 | C39 | C40 | H391 | 180.0° | 179.9° |
| C38 | C39 | C40 | C22 | 0.1° | 0.1° |
| C39 | C38 | C37 | H371 | 179.6° | 180.0° |
| C38 | C39 | C40 | H401 | 179.9° | 180.0° |
| C39 | C40 | C22 | H401 | 180.0° | 179.9° |
| C40 | C39 | C38 | H381 | 179.8° | 179.9° |
| C40 | C22 | C36 | H361 | 179.9° | 180.0° |
| C22 | C40 | C39 | H391 | 179.8° | 180.0° |
| N28 | C41 | O42 | O43 | 179.9° | 180.0° |
| N28 | C41 | O42 | C44 | 178.9° | 180.0° |
| C41 | N28 | C26 | H261 | 14.0° | 35.0° |
| C41 | O42 | C44 | C45 | 60.5° | 60.0° |
| C41 | O42 | C44 | C46 | 65.3° | 60.0° |
| C41 | O42 | C44 | C47 | 178.0° | 180.0° |
| O42 | C41 | N28 | H281 | 11.8° | 0.1° |
| O43 | C41 | O42 | C44 | 1.0° | 0.0° |
| O43 | C41 | N28 | H281 | 168.3° | 180.0° |
| O42 | C44 | C45 | C46 | 125.9° | 120.0° |
| O42 | C44 | C45 | C47 | 116.8° | 120.0° |
| O42 | C44 | C46 | C47 | 116.5° | 120.0° |
| O42 | C44 | C45 | H453 | 180.0° | 60.0° |
| O42 | C44 | C45 | H452 | 60.0° | 60.0° |
| O42 | C44 | C45 | H451 | 60.0° | 180.0° |
| O42 | C44 | C46 | H461 | 180.0° | 180.0° |
| O42 | C44 | C46 | H462 | 60.0° | 60.0° |
| O42 | C44 | C46 | H463 | 60.0° | 60.0° |
| O42 | C44 | C47 | H472 | 180.0° | 59.9° |
| O42 | C44 | C47 | H471 | 60.0° | 60.0° |
| O42 | C44 | C47 | H473 | 60.0° | 180.0° |
| C45 | C44 | C46 | C47 | 117.8° | 120.0° |
| C44 | C45 | H453 | H452 | 120.0° | 120.1° |
| C44 | C45 | H453 | H451 | 120.0° | 120.0° |
| C44 | C45 | H452 | H451 | 120.0° | 120.0° |
| C45 | C44 | C46 | H461 | 54.2° | 60.0° |
| C45 | C44 | C46 | H462 | 65.7° | 180.0° |
| C45 | C44 | C46 | H463 | 174.3° | 60.0° |
| C45 | C44 | C47 | H472 | 60.1° | 60.0° |
| C45 | C44 | C47 | H471 | 179.9° | 180.0° |
| C45 | C44 | C47 | H473 | 59.9° | 60.1° |
| C46 | C44 | C45 | H453 | 54.1° | 60.0° |
| C46 | C44 | C45 | H452 | 174.1° | 180.0° |
| C46 | C44 | C45 | H451 | 65.9° | 60.0° |
| C44 | C46 | H461 | H462 | 120.0° | 120.0° |
| C44 | C46 | H461 | H463 | 120.0° | 120.0° |
| C44 | C46 | H462 | H463 | 120.0° | 120.0° |
| C46 | C44 | C47 | H472 | 60.2° | 180.0° |
| C46 | C44 | C47 | H471 | 59.8° | 60.0° |
| C46 | C44 | C47 | H473 | 179.8° | 59.9° |
| C47 | C44 | C45 | H453 | 63.3° | 180.0° |
| C47 | C44 | C45 | H452 | 56.7° | 60.0° |
| C47 | C44 | C45 | H451 | 176.7° | 60.0° |
| C47 | C44 | C46 | H461 | 63.5° | 60.0° |
| C47 | C44 | C46 | H462 | 176.5° | 60.0° |
| C47 | C44 | C46 | H463 | 56.5° | 180.0° |
| C44 | C47 | H472 | H471 | 120.0° | 120.0° |
| C44 | C47 | H472 | H473 | 120.0° | 120.1° |
| C44 | C47 | H471 | H473 | 120.0° | 120.0° |
| H172 | C17 | C18 | H182 | 55.4° | 58.4° |
| H172 | C17 | C18 | H181 | 63.1° | 61.7° |
| H171 | C17 | C18 | H182 | 174.0° | 178.4° |
| H171 | C17 | C18 | H181 | 55.5° | 58.4° |
| H021 | C02 | C03 | H031 | 0.5° | 0.0° |
| H051 | C05 | C06 | H061 | 0.9° | 0.3° |
| H202 | C20 | C21 | H212 | 52.2° | 58.4° |
| H202 | C20 | C21 | H211 | 169.6° | 61.7° |
| H201 | C20 | C21 | H212 | 67.5° | 178.4° |
| H201 | C20 | C21 | H211 | 49.9° | 58.4° |
| H241 | C24 | C25 | H251 | 178.0° | 64.1° |
| H242 | C24 | C25 | H251 | 63.9° | 175.9° |
| H251 | C25 | C26 | H261 | 63.2° | 65.0° |
| H251 | C25 | O27 | H271 | 61.2° | 180.0° |
| H261 | C26 | C29 | H292 | 163.9° | 175.0° |
| H261 | C26 | C29 | H291 | 76.5° | 65.1° |
| H261 | C26 | N28 | H281 | 166.0° | 145.0° |
| H311 | C31 | C32 | H321 | 0.3° | 0.0° |
| H321 | C32 | C33 | H331 | 0.3° | 0.1° |
| H331 | C33 | C34 | H341 | 0.5° | 0.0° |
| H341 | C34 | C35 | H351 | 0.7° | 0.2° |
| H361 | C36 | C37 | H371 | 0.3° | 0.0° |
| H371 | C37 | C38 | H381 | 0.4° | 0.0° |
| H381 | C38 | C39 | H391 | 0.2° | 0.0° |
| H391 | C39 | C40 | H401 | 0.2° | 0.1° |
| H453 | C45 | H452 | H451 | 120.0° | 120.0° |
| H461 | C46 | H462 | H463 | 120.0° | 119.9° |
| H472 | C47 | H471 | H473 | 120.0° | 120.0° |
| H091 | N09 | O10 | H101 | 179.6° | 0.0° |
